ChemSpider 2D Image | Chlorphoxim | C12H14ClN2O3PS

Chlorphoxim

  • Molecular FormulaC12H14ClN2O3PS
  • Average mass332.743 Da
  • Monoisotopic mass332.015137 Da
  • ChemSpider ID7844758

  • Double-bond stereo - Double-bond stereo

More details:

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

Chlorphoxim
2-(2-Chlorophenyl)-2-(diethoxyphosphinothioyloxyimino)acetonitrile
2-Chloro-α-((diethoxyphosphinothioyloxy)imino)benzeneacetonitrile (9CI)
3,5-Dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 7-(2-chlorophenyl)-4-ethoxy-, 4-sulfide
7-(2-Chlorophenyl)-4-ethoxy-3,5-dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile 4-sulfide
Acetonitrile, 2-(2-chlorophenyl)-2-(diethoxyphosphinothioyloxyimino)-
C18969
Chlorphoxim [BSI:ISO]
Chlorphoxime
Chlorphoxin
More...

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

AI3-27449 [DBID]
BAY 78172 [DBID]
BAY 78182 [DBID]
Bayer 78182 [DBID]
ENT 27449Ga [DBID]
SRA 7747 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 391.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.6±28.4 °C
Index of Refraction: 1.563
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1232.19
ACD/KOC (pH 5.5): 5674.23
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1232.19
ACD/KOC (pH 7.4): 5674.23
Polar Surface Area: 106 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 255.0±7.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-006 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):  0.3947
       log Kow used: 5.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.7 mg/L (20 deg C)
        Exper. Ref:  FARM CHEM HANDBOOK (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2571 mg/L
    Wat Sol (Exper. database match) =  1.70
       Exper. Ref:  FARM CHEM HANDBOOK (1987)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.7135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1749  (months      )
   Biowin4 (Primary Survey Model) :   3.1371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0674
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0551
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 7.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.000939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2741 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5253
      Log Koc:  3.720 

 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 = 3.177 (BCF = 1502)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.35  hours
    Half-Life from Model Lake :      385.9  hours   (16.08 days)

 Removal In Wastewater Treatment:
    Total removal:              78.82  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.66  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0715          2.75         1000       
   Water     7.49            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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