ChemSpider 2D Image | Pentachlorophenyl laurate | C18H23Cl5O2

Pentachlorophenyl laurate

  • Molecular FormulaC18H23Cl5O2
  • Average mass448.639 Da
  • Monoisotopic mass446.014069 Da
  • ChemSpider ID56298

More details:

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

223-220-0 [EINECS]
3772-94-9 [RN]
Dodecanoic acid, 2,3,4,5,6-pentachlorophenyl ester [ACD/Index Name]
Laurate de pentachlorophényle [French] [ACD/IUPAC Name]
pentachlorophenyl dodecanoate
Pentachlorophenyl laurate [ACD/IUPAC Name]
Pentachlorphenyllaurat [German] [ACD/IUPAC Name]
(2,3,4,5,6-pentachlorophenyl) dodecanoate
2,3,4,5,6-PENTACHLOROPHENYL DODECANOATE
77538-57-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W6129G97EO [DBID]
AI3-17004 [DBID]
BRN 2170975 [DBID]
Caswell No. 521A [DBID]
EPA Pesticide Chemical Code 063010 [DBID]
NSC 77542 [DBID]
NSC77542 [DBID]
UNII:W6129G97EO [DBID]
UNII-W6129G97EO [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: 494.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 162.0±27.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 9.51
    ACD/LogD (pH 5.5): 10.01
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 6636986.50
    ACD/LogD (pH 7.4): 10.01
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 6636986.50
    Polar Surface Area: 26 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 351.9±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) =  9.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-008  (Modified Grain method)
    Subcooled liquid VP: 6.4E-007 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):  7.552e-006
       log Kow used: 9.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2784e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.72  (KowWin est)
  Log Kaw used:  -1.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0955
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1408
 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):  8.53E-005 Pa (6.4E-007 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.559 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0191 E-12 cm3/molecule-sec
      Half-Life =     0.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.363E+005
      Log Koc:  5.640 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.168E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.552  days   
  Kb Half-Life at pH 7:      15.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000246 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.203  hours
    Half-Life from Model Lake :      256.2  hours   (10.67 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0437          19.7         1000       
   Water     0.691           4.32e+003    1000       
   Soil      44.1            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


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