ChemSpider 2D Image | Chlorethoxyfos | C6H11Cl4O3PS

Chlorethoxyfos

  • Molecular FormulaC6H11Cl4O3PS
  • Average mass336.000 Da
  • Monoisotopic mass333.892059 Da
  • ChemSpider ID82758

More details:



Featured data source



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

Chlorethoxyfos [Wiki]
chlorethoxyfos [ANSI] [BSI] [ISO]
GXGGYGOPS&O2&O2 [WLN]
O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate [ACD/IUPAC Name]
O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate
O,O-Diethyl-O-(1,2,2,2-tetrachlorethyl)phosphorothioat [German] [ACD/IUPAC Name]
O,O-Diethyl-O-(1,2,2,2-tetrachlorethyl)thiophosphat
Phosphorothioate de O,O-diéthyle et de O-(1,2,2,2-tétrachloroéthyle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-(1,2,2,2-tetrachloroethyl) ester [ACD/Index Name]
Thiophosphate de O,O-diéthyle et de O-(1,2,2,2-tétrachloroéthyle) [French]
More...

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

BRN 2505303 [DBID]
DPX 43898 [DBID]
HSDB 7131 [DBID]
SD 208304 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 288.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 128.1±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1339.44
ACD/KOC (pH 5.5): 6023.53
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1339.44
ACD/KOC (pH 7.4): 6023.53
Polar Surface Area: 70 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 224.6±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) =  4.17
    Log Kow (Exper. database match) =  4.59
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000944  (Modified Grain method)
    VP  (exp database):  7.95E-04 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9045
       log Kow used: 4.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); < 1 mg/L

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.467 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1997); < 1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (exp database)
  Log Kaw used:  -3.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2720
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0118
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6972
 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):  0.106 Pa (0.000795 mm Hg)
  Log Koa (Koawin est  ): 8.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  5.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6713 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.6
      Log Koc:  2.949 

 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 = 2.834 (BCF = 682.8)
       log Kow used: 4.59 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      260.5  hours   (10.85 days)
    Half-Life from Model Lake :       2995  hours   (124.8 days)

 Removal In Wastewater Treatment:
    Total removal:              60.72  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.08  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.027           2.77         1000       
   Water     5.42            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  10.2            3.89e+004    0          
     Persistence Time: 4.89e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form