ChemSpider 2D Image | crufomate | C12H19ClNO3P

crufomate

  • Molecular FormulaC12H19ClNO3P
  • Average mass291.711 Da
  • Monoisotopic mass291.079102 Da
  • ChemSpider ID8941

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2044
206-083-1 [EINECS]
299-86-5 [RN]
2-Chlor-4-(2-methyl-2-propanyl)phenyl-methyl-methylphosphoramidat [German] [ACD/IUPAC Name]
2-Chloro-4-(2-methyl-2-propanyl)phenyl methyl methylphosphoramidate [ACD/IUPAC Name]
4-tert-Butyl-2-chlorophenyl methyl methylphosphoramidate
4-tert-Butyl-2-chlorphenyl-methyl-methylphosphoramidat
crufomate [French] [INN]
crufomato [Spanish] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 25602-X [DBID]
M 1261 [DBID]
AI3-25602 [DBID]
BRN 2133258 [DBID]
Caswell No. 263A [DBID]
D03610 [DBID]
Dowco 132 [DBID]
ENT 25,602-X [DBID]
EPA Pesticide Chemical Code 012101 [DBID]
HSDB 1547 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White, crystalline solid in pure form. [pesticide] [Note: Commercial product is a yellow oil.] NIOSH TB3850000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TB3850000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TB3850000
    • Symptoms:

      Irritation eyes, skin, respiratory system; wheezing, dyspnea (breathing difficulty); blurred vision, lacrimation (discharge of tears); sweating; abdominal cramps, diarrhea, nausea, anorexia NIOSH TB3850000
    • Target Organs:

      Eyes, skin, respiratory system, blood cholinesterase NIOSH TB3850000
    • Incompatibility:

      Strongly alkaline & strongly acidic media [Note: Unstable over long periods in aqueous preparations or above 140F.] NIOSH TB3850000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TB3850000
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 ST 20 mg/m 3 OSHA PEL ?: none NIOSH TB3850000
  • Gas Chromatography
    • Retention Index (Kovats):

      1973 (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: 299865; 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):

      1995.8 (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: 299865; 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
      1972.3 (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: 299865; 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
      1971 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 299865; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1991.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 299865; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri
      1974.3 (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: 299865; 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
      1974.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 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: 299865; 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: 1.2±0.1 g/cm3
Boiling Point: 333.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±30.7 °C
Index of Refraction: 1.501
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.48
ACD/KOC (pH 5.5): 1371.56
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.48
ACD/KOC (pH 7.4): 1371.57
Polar Surface Area: 57 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 247.9±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) =  3.30
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-005  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  117-118 @ 0.01 mm Hg deg C
    Subcooled liquid VP: 7.93E-005 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):  16.47
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.9 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1358  (months      )
   Biowin4 (Primary Survey Model) :   3.1081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5846
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.34 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2743 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.6
      Log Koc:  1.989 

 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 = 1.933 (BCF = 85.78)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.065E+005  hours   (1.694E+004 days)
    Half-Life from Model Lake : 4.435E+006  hours   (1.848E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0113          7.49         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.679           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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