Found 11 results

Search term: MF = 'C_{12}H_{15}Cl_{2}O_{4}P'
ChemSpider 2D Image | 1-(2,4-Dichlorophenyl)vinyl diethyl phosphate | C12H15Cl2O4P

1-(2,4-Dichlorophenyl)vinyl diethyl phosphate

  • Molecular FormulaC12H15Cl2O4P
  • Average mass325.125 Da
  • Monoisotopic mass324.008514 Da
  • ChemSpider ID188238

More details:

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

1-(2,4-Dichlorophenyl)vinyl diethyl phosphate [ACD/IUPAC Name]
1-(2,4-Dichlorphenyl)vinyl-diethylphosphat [German] [ACD/IUPAC Name]
Phosphate de 1-(2,4-dichlorophényl)vinyle et de diéthyle [French] [ACD/IUPAC Name]
Phosphoric acid, 1-(2,4-dichlorophenyl)ethenyl diethyl ester [ACD/Index Name]
1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
2,4-DICHLORO-1-(1-DIETHOXYPHOSPHORYLOXYVINYL)BENZENE
38331-02-1 [RN]
480-34-2 [RN]

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

BRN 2151351 [DBID]
IPO 135 [DBID]
SD 8449 [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: 383.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 282.4±35.5 °C
Index of Refraction: 1.517
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 859.29
ACD/KOC (pH 5.5): 4383.86
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.29
ACD/KOC (pH 7.4): 4383.86
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 251.9±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  5.08
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.503E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -5.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5419
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.5133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0180
 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):  0.00423 Pa (3.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00071 
       Octanol/air (Koa) model:  0.000515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.025 
       Mackay model           :  0.0537 
       Octanol/air (Koa) model:  0.0396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9357 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.9
      Log Koc:  2.486 

 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 = 1.437 (BCF = 27.35)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.471E+004  hours   (612.7 days)
    Half-Life from Model Lake : 1.606E+005  hours   (6691 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0552          2.32         1000       
   Water     13.1            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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