Home Page Flashcards fenamiphos C13H22NO3PS structure - Flashcards

fenamiphos C13H22NO3PS structure – Flashcards

Flashcard maker : Kaitlynn Baldwin

Contents

Experimental Melting Point:
Experimental Vapor Pressure:
Experimental Solubility:
Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Normal Alkane):

Molecular Formula	C₁₃H₂₂NO₃PS
Average mass	303.357 Da
Density	1.1±0.1 g/cm³
Boiling Point	375.6±52.0 °C at 760 mmHg
Flash Point	181.0±30.7 °C
Molar Refractivity	81.0±0.4 cm³
Polarizability	32.1±0.5 10^-24cm³
Surface Tension	41.3±5.0 dyne/cm
Molar Volume	264.7±5.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  49 °C Jean-Claude Bradley Open Melting Point Dataset 17499
  
  36-39 °C LabNetwork LN01300066
  
  49 °C FooDB FDB008460
- Experimental Vapor Pressure:
  
  0.0001 mmHg NIOSH TB3675000
- Experimental Solubility:
  
  0.03% NIOSH TB3675000

Miscellaneous

Appearance:

Off-white to tan, waxy solid. [insecticide] [Note: Found commercially as a granular ingredient (5-15%) or in an emulsifiable concentrate (400 g/l).] NIOSH TB3675000
First-Aid:

Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TB3675000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TB3675000

Symptoms:

Nausea, vomiting, abdominal cramps, diarrhea, salivation; headache, dizziness, lassitude (weakness, exhaustion); rhinorrhea (discharge of thin mucus), chest tightness; blurred vision, miosis; cardiac
irregularities; muscle fasciculation; dyspnea (breathing difficulty) NIOSH TB3675000

Target Organs:

respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TB3675000
Incompatibility:

None reported [Note: May hydrolyze under alkaline conditions.] NIOSH TB3675000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Quick drench NIOSH TB3675000
Exposure Limits:

NIOSH REL : TWA 0.1 mg/m 3 [skin] OSHA PEL ?: none NIOSH TB3675000

Gas Chromatography

Retention Index (Normal Alkane):

2110.1 (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: 22224926; 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

2117.7 (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: 22224926; 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

2152 (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: 22224926; 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

2154 (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: 22224926; 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., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70 C (3.5 min) ^ 50 C/min -> 150 C ^ 5 C/min -> 180 C (5 min) ^ 4 C/min -> 205 C (5 min) ^ 4 C/min -> 300 C (5 min); CAS no: 22224926; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Martinez Vidal, J.L.; Arrebola, F.J.; Mateu-Sanchez, M., Application of gas chromatography-tandem mass spectrometry to the analysis of pesticides in fruits and vegetables, J. Chromatogr. A, 959, 2002, 203-213.) NIST Spectra nist ri

2142.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 22224926; 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

2122.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min) =>15C/min =>190C(4min) => 10C/min => 290C(6min); CAS no: 22224926; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goncalves, C.; Alpendurada, M.F., Solid-phase micro-extraction-gas chromatography-(tandem) mass spectrometry as a tool for pesticide residue analysis in water samples at high sensitivity and selectivity with confirmation capabilities, J. Chromatogr. A, 1026, 2004, 239-250.) NIST Spectra nist ri

2153.6 (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: 22224926; 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

2123.1 (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: 15 K/min; Start T: 57 C; End T: 290 C; End time: 15 min; Start time: 1.5 min; CAS no: 22224926; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Haib, J.; Hofer, I.; Renaud, J.-M., Analysis of multiple pesticide residues in tobacco using pressurized liquid extraction, automated solid-phase extraction clean-up and gas chromatography-tandem mass spectrometry, J. Chromatogr. A, 1020, 2003, 173-187.) NIST Spectra nist ri

2152.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2.66 min) ^ 40 0C/min -> 170 0C ^ 4 0C/min -> 220 0C ^ 20 0C/min -> 280 0C (15.72 min); CAS no: 22224926; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Frenzel, T.; Sochor, H.; Speer, K.; Uihlein, M., Rapid multimethod for verification and determination of toxic pesticides in whole blood by means of capillary GC-MS, J. Anal. Toxicol., 24, 2000, 365-371.) NIST Spectra nist ri

2145.3 (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: 22224926; 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

2159.3 (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: 22224926; 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

2150.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 22224926; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

2144.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 22224926; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

2137.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 22224926; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

2122.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 22224926; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography — silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) 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:	375.6±52.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	62.3±3.0 kJ/mol
Flash Point:	181.0±30.7 °C
Index of Refraction:	1.524
Molar Refractivity:	81.0±0.4 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.68
ACD/LogD (pH 5.5):	3.22
ACD/BCF (pH 5.5):	165.37
ACD/KOC (pH 5.5):	1347.64
ACD/LogD (pH 7.4):	3.22
ACD/BCF (pH 7.4):	165.37
ACD/KOC (pH 7.4):	1347.65
Polar Surface Area:	83 Å²
Polarizability:	32.1±0.5 10^-24cm³
Surface Tension:	41.3±5.0 dyne/cm
Molar Volume:	264.7±5.0 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) = 3.29
 Log Kow (Exper. database match) = 3.23
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 390.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.72E-006 (Modified Grain method)
 MP (exp database): 49 deg C
 VP (exp database): 1.00E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 1.73E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 20.47
 log Kow used: 3.23 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 329 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 194.9 mg/L
 Wat Sol (Exper. database match) = 329.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.66E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.21E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (exp database)
 Log Kaw used: -7.306 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.536
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6578
 Biowin2 (Non-Linear Model) : 0.3270
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4539 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3415 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1238
 Biowin6 (MITI Non-Linear Model): 0.0057
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2801
 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): 0.000231 Pa (1.73E-006 mm Hg)
 Log Koa (Koawin est ): 10.536
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.013 
 Octanol/air (Koa) model: 0.00843 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.32 
 Mackay model : 0.51 
 Octanol/air (Koa) model: 0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.7064 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.652 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 225.1
 Log Koc: 2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.787 (BCF = 61.25)
 log Kow used: 3.23 (expkow database)

 Volatilization from Water:
 Henry LC: 1.21E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.428E+005 hours (3.512E+004 days)
 Half-Life from Model Lake : 9.194E+006 hours (3.831E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 8.20 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.05 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 0.00877 3.3 1000 
 Water 12.5 900 1000 
 Soil 87 1.8e+003 1000 
 Sediment 0.482 8.1e+003 0 
 Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site

fenamiphos C13H22NO3PS structure – Flashcards

Experimental Melting Point:

Experimental Vapor Pressure:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Normal Alkane):

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