Carbofuran C12H15NO3 structure

Flashcard maker : Lily Taylor

Molecular Formula C12H15NO3
Average mass 221.252 Da
Density 1.1±0.1 g/cm3
Boiling Point 313.3±42.0 °C at 760 mmHg
Flash Point 143.3±27.9 °C
Molar Refractivity 59.7±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 40.5±3.0 dyne/cm
Molar Volume 194.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      151.5 °C Jean-Claude Bradley Open Melting Point Dataset 17119
      151 °C Jean-Claude Bradley Open Melting Point Dataset 22093
      151 °C Biosynth Q-200798
      145-148 °C LabNetwork LN01262966
      150-152 °C FooDB FDB008443
    • Experimental Flash Point:

      143 °C Biosynth Q-200798
    • Experimental Gravity:

      143 g/mL Biosynth Q-200798
  • Miscellaneous
    • Appearance:

      Odorless, white or grayish, crystalline solid. [insecticide] [Note: May be dissolved in a liquid carrier.] NIOSH FB9450000
    • Safety:

      Danger Biosynth Q-200798
      GHS06; GHS09 Biosynth Q-200798
      H300; H330; H410 Biosynth Q-200798
      P260; P264; P273; P284; P301+P310; P310 Biosynth Q-200798
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Fresh air Swallow: Medical attention immediately NIOSH FB9450000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH FB9450000
    • Symptoms:

      Miosis, blurred vision; sweating, salivation, abdominal cramps, diarrhea, headache, nausea, vomiting; lassitude (weakness, exhaustion), muscle twitching, incoordination, convulsions NIOSH FB9450000
    • Target Organs:

      central nervous system, peripheral nervous system, blood cholinesterase NIOSH FB9450000
    • Incompatibility:

      Alkaline substances, acid, strong oxidizers (e.g., perchlorates, peroxides, chlorates, nitrates, permanganates) NIOSH FB9450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH FB9450000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 mg/m 3 OSHA PEL ?: none NIOSH FB9450000
    • Drug Status:

      agricultural use Microsource
      [00330057]
    • Compound Source:

      synthetic Microsource
      [00330057]
  • Gas Chromatography
    • Retention Index (Kovats):

      1749 (estimated with error: 89) NIST Spectra mainlib_125580, replib_318549, replib_320522, replib_52617, replib_320464
      1678 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 1563662; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1702 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 1563662; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1686.7 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 80C(1min)=> 10C/min =>150C=> 3C/min =>220C => 40C/min =>280C; CAS no: 1563662; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ma, X.; Li, C.; Tao, C.; Liu, W.; Zheng, S., Multi-residue determination of 41 insecticides in garlic by gas chromatography and ion trap mass spectrometry using the selective ion storage technique, Rapid Commun. Mass Spectrom., 15, 2001, 15-19.) NIST Spectra nist ri
      1705.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 55 C; End T: 210 C; End time: 30 min; Start time: 2 min; CAS no: 1563662; Active phase: DB-1; Data type: Normal alkane RI; Authors: Albanis, T.A.; Hela, D.G., Multi-residue pesticide analysis in environmental water samples using solid-phase extraction discs and gas chromatography with flame thermionic and mass-selective detection, J. Chromatogr. A, 707, 1995, 283-292.) NIST Spectra nist ri
      1708.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 1563662; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1718.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 1563662; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      1714.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 1563662; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 1563662; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1693.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 1563662; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1691.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1563662; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1742 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 1563662; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1743 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 1563662; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      1733.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 1563662; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      1727.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 1563662; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1737.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 1563662; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri
      1729 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 1563662; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1741.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 1563662; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      1735.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 1563662; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      1727.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 1563662; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) NIST Spectra nist ri
    • Retention Index (Linear):

      1735 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 1563662; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1740 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 1563662; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1713 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 300 C; End time: 0 min; Start time: 3 min; CAS no: 1563662; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Data type: Linear RI; Authors: Climent, M.J.; Miranda, M.A., Gas chromatographic – mass spectrometric study of photodegradation of carbamate pesticides, J. Chromatogr. A, 738, 1996, 225-231.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 313.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.3±27.9 °C
Index of Refraction: 1.526
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.51
ACD/KOC (pH 5.5): 382.91
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.51
ACD/KOC (pH 7.4): 382.91
Polar Surface Area: 48 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 194.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.30
 Log Kow (Exper. database match) = 2.32
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 92.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.54E-005 (Modified Grain method)
 MP (exp database): 151 deg C
 VP (exp database): 4.85E-06 mm Hg at 19 deg C
 Subcooled liquid VP: 0.00106 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 353.9
 log Kow used: 2.32 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 320 mg/L (25 deg C)
 Exper. Ref: SHAROM,MS ET AL. (1980A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 222.56 mg/L
 Wat Sol (Exper. database match) = 320.00
 Exper. Ref: SHAROM,MS ET AL. (1980A)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 3.09E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.557E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (exp database)
 Log Kaw used: -6.898 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.218
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7244
 Biowin2 (Non-Linear Model) : 0.8785
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3184 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5773 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2435
 Biowin6 (MITI Non-Linear Model): 0.1936
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0331
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.141 Pa (0.00106 mm Hg)
 Log Koa (Koawin est ): 9.218
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.12E-005 
 Octanol/air (Koa) model: 0.000406 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000766 
 Mackay model : 0.0017 
 Octanol/air (Koa) model: 0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.0075 E-12 cm3/molecule-sec
 Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.935 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70.85
 Log Koc: 1.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.018E+000 L/mol-sec
 Kb Half-Life at pH 8: 3.975 days 
 Kb Half-Life at pH 7: 39.754 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.086 (BCF = 12.2)
 log Kow used: 2.32 (expkow database)

 Volatilization from Water:
 Henry LC: 3.09E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.818E+005 hours (1.174E+004 days)
 Half-Life from Model Lake : 3.075E+006 hours (1.281E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.68 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.58 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0253 9.87 1000 
 Water 18.5 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 0.111 8.1e+003 0 
 Persistence Time: 1.51e+003 hr




 

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