ChemSpider 2D Image | O-(4-Bromo-2,5-dichlorophenyl) O-methyl ethylphosphonothioate | C9H10BrCl2O2PS

O-(4-Bromo-2,5-dichlorophenyl) O-methyl ethylphosphonothioate

  • Molecular FormulaC9H10BrCl2O2PS
  • Average mass364.023 Da
  • Monoisotopic mass361.869934 Da
  • ChemSpider ID68445

More details:

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

2720-19-6 [RN]
Éthylphosphonothioate de O-(4-bromo-2,5-dichlorophényle) et de O-méthyle [French] [ACD/IUPAC Name]
O-(4-Brom-2,5-dichlorphenyl)-O-methyl-ethylphosphonothioat [German] [ACD/IUPAC Name]
O-(4-Bromo-2,5-dichlorophenyl) O-methyl ethylphosphonothioate [ACD/IUPAC Name]
O-(4-BROMO-3,6-DICHLOROPHENYL) O-METHYL ETHYLPHOSPHONOTHIONATE
Phosphonothioic acid, P-ethyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester [ACD/Index Name]
(4-bromo-2,5-dichlorophenoxy)-ethyl-methoxy-sulfanylidene-λ
(4-bromo-2,5-dichlorophenoxy)-ethyl-methoxy-sulfanylidene-λ5-phosphane
5-phosphane
CELA K-41
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

896G7V6T04 [DBID]
UNII:896G7V6T04 [DBID]
AI3-27374 [DBID]
BRN 1884127 [DBID]
ENT 27,374 [DBID]
K 41 [DBID]
NSC 404610 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 373.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 179.6±30.7 °C
Index of Refraction: 1.587
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2735.49
ACD/KOC (pH 5.5): 10042.12
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2735.49
ACD/KOC (pH 7.4): 10042.12
Polar Surface Area: 60 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 224.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  0.08126
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5212 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 :   6.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -2.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0991
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8455  (months      )
   Biowin4 (Primary Survey Model) :   2.8384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2925
 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):  0.00999 Pa (7.49E-005 mm Hg)
  Log Koa (Koawin est  ): 8.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  4.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.00322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1020 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2008
      Log Koc:  3.303 

 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 = 3.625 (BCF = 4220)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.96  hours
    Half-Life from Model Lake :      377.8  hours   (15.74 days)

 Removal In Wastewater Treatment:
    Total removal:              89.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.75  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0812          4.5          1000       
   Water     4.39            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  47              1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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