IPC C10H13NO2 structure – Flashcards

Flashcard maker : Alicia Bennett

Molecular Formula C10H13NO2
Average mass 179.216 Da
Density 1.1±0.1 g/cm3
Boiling Point 221.4±9.0 °C at 760 mmHg
Flash Point 87.7±18.7 °C
Molar Refractivity 51.5±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 39.8±3.0 dyne/cm
Molar Volume 162.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      86-89 °C Alfa Aesar
      87.3 °C Jean-Claude Bradley Open Melting Point Dataset 17686
      88 °C Jean-Claude Bradley Open Melting Point Dataset 7382
      86-89 °C Alfa Aesar B24998
  • Miscellaneous
    • Safety:

      22 Alfa Aesar B24998
      26-36/37 Alfa Aesar B24998
      H302 Alfa Aesar B24998
      P264-P270-P301+P312-P330-P501a Alfa Aesar B24998
      Warning Alfa Aesar B24998
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24998
  • Gas Chromatography
    • Retention Index (Kovats):

      1394 (estimated with error: 89) NIST Spectra mainlib_245208, replib_158627, replib_32679
      1438 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 122429; 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
      1456 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 122429; 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
      1477 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 122429; 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
      1431 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1432 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1434 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1437 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      2000 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 122429; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1436.2 (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: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 122429; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      1447.1 (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: 122429; 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
      1444 (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: 122429; 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
      1422.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 122429; 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
      1439.7 (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: 122429; 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
      1447.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 122429; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri
    • Retention Index (Linear):

      1459 (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: 122429; 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
      1462 (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: 122429; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 221.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.7±18.7 °C
Index of Refraction: 1.547
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.78
ACD/KOC (pH 5.5): 681.41
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.78
ACD/KOC (pH 7.4): 681.42
Polar Surface Area: 38 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 162.3±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) = 2.66
 Log Kow (Exper. database match) = 2.60
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 256.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00474 (Modified Grain method)
 MP (exp database): 87.3 deg C
 Subcooled liquid VP: 0.0188 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): 334.4
 log Kow used: 2.60 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 179 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 202.43 mg/L
 Wat Sol (Exper. database match) = 179.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.85E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.343E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (exp database)
 Log Kaw used: -5.803 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.403
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8699
 Biowin2 (Non-Linear Model) : 0.9635
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7784 (weeks )
 Biowin4 (Primary Survey Model) : 3.7877 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1267
 Biowin6 (MITI Non-Linear Model): 0.1558
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2521
 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): 2.51 Pa (0.0188 mm Hg)
 Log Koa (Koawin est ): 8.403
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.2E-006 
 Octanol/air (Koa) model: 6.21E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.32E-005 
 Mackay model : 9.57E-005 
 Octanol/air (Koa) model: 0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.3045 E-12 cm3/molecule-sec
 Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.454 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 128.4
 Log Koc: 2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec
 Kb Half-Life at pH 8: 83.944 years 
 Kb Half-Life at pH 7: 839.445 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.302 (BCF = 20.04)
 log Kow used: 2.60 (expkow database)

 Volatilization from Water:
 Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.036E+004 hours (848.3 days)
 Half-Life from Model Lake : 2.222E+005 hours (9259 days)

 Removal In Wastewater Treatment:
 Total removal: 3.42 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.31 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 0.284 4.91 1000 
 Water 23.2 360 1000 
 Soil 76.3 720 1000 
 Sediment 0.19 3.24e+003 0 
 Persistence Time: 542 hr




 

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