ChemSpider 2D Image | O-Ethyl S-(4-methylphenyl) (chloromethyl)phosphonodithioate | C10H14ClOPS2

O-Ethyl S-(4-methylphenyl) (chloromethyl)phosphonodithioate

  • Molecular FormulaC10H14ClOPS2
  • Average mass280.774 Da
  • Monoisotopic mass279.991211 Da
  • ChemSpider ID81711

More details:

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

(Chlorométhyl)phosphonodithioate de O-éthyle et de S-(4-méthylphényle) [French] [ACD/IUPAC Name]
O-Ethyl S-(4-methylphenyl) (chloromethyl)phosphonodithioate [ACD/IUPAC Name]
O-Ethyl-S-(4-methylphenyl)-(chlormethyl)phosphonodithioat [German] [ACD/IUPAC Name]
Phosphonodithioic acid, P-(chloromethyl)-, O-ethyl S-(4-methylphenyl) ester [ACD/Index Name]
24441-47-2 [RN]
O-Ethyl S-p-tolyl chloromethylphosphonodithioate
O-Ethyl-S-(p-methylphenyl) chloromethylphosphonodithioate
Phosphonodithioic acid, chloromethyl-, O-ethyl S-(p-tolyl) ester

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

BRN 1972065 [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: 358.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.5±30.7 °C
Index of Refraction: 1.579
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 993.36
ACD/KOC (pH 5.5): 4863.27
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 993.36
ACD/KOC (pH 7.4): 4863.27
Polar Surface Area: 76 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 221.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.168
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1521 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 :   3.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -2.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.0950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0515
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0403
 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):  0.0126 Pa (9.44E-005 mm Hg)
  Log Koa (Koawin est  ): 7.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  3.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00854 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.000314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2151 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1355
      Log Koc:  3.132 

 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 = 2.636 (BCF = 432.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.71  hours   (1.321 days)
    Half-Life from Model Lake :      486.4  hours   (20.27 days)

 Removal In Wastewater Treatment:
    Total removal:              47.53  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.19  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           2.91         1000       
   Water     14.4            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  7.3             8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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