ChemSpider 2D Image | Diethyl 5,5,5-trichloropentyl phosphate | C9H18Cl3O4P

Diethyl 5,5,5-trichloropentyl phosphate

  • Molecular FormulaC9H18Cl3O4P
  • Average mass327.570 Da
  • Monoisotopic mass326.000824 Da
  • ChemSpider ID107420

More details:

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

Diethyl 5,5,5-trichloropentyl phosphate [ACD/IUPAC Name]
Diethyl-5,5,5-trichlorpentylphosphat [German] [ACD/IUPAC Name]
Phosphate de diéthyle et de 5,5,5-trichloropentyle [French] [ACD/IUPAC Name]
Phosphoric acid, diethyl 5,5,5-trichloropentyl ester [ACD/Index Name]
682-70-2 [RN]
diethyl 5,5,5-trichloropentylphosphate
PHOSPHORIC ACID,ESTERS,DIETHYL TRICHLOROPENTYL ESTER

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

BRN 1819962 [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: 357.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 247.8±35.5 °C
Index of Refraction: 1.465
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.73
ACD/KOC (pH 5.5): 1267.15
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.73
ACD/KOC (pH 7.4): 1267.15
Polar Surface Area: 55 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 254.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  5.838
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.86 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 :   5.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.172E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -5.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3874
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8973  (months      )
   Biowin4 (Primary Survey Model) :   3.3852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9817
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 9.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  0.000505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.0388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0847 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1225
      Log Koc:  3.088 

 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 = 1.369 (BCF = 23.41)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+004  hours   (740.9 days)
    Half-Life from Model Lake : 1.941E+005  hours   (8089 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0788          3.94         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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