ChemSpider 2D Image | Pentachlorophenyl acrylate | C9H3Cl5O2

Pentachlorophenyl acrylate

  • Molecular FormulaC9H3Cl5O2
  • Average mass320.384 Da
  • Monoisotopic mass317.857574 Da
  • ChemSpider ID8368806

More details:

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

2-Propenoic acid, 2,3,4,5,6-pentachlorophenyl ester [ACD/Index Name]
Acrylate de pentachlorophényle [French] [ACD/IUPAC Name]
Pentachlorophenyl acrylate [ACD/IUPAC Name]
pentachlorophenyl prop-2-enoate
Pentachlorphenyl-acrylat [German] [ACD/IUPAC Name]
4513-43-3 [RN]
acrylic acid pentachlorophenyl ester
PCPA
PENTACHLOROPHENYLACRYLATE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 168.6±26.9 °C
Index of Refraction: 1.584
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6601.87
ACD/KOC (pH 5.5): 18867.25
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6601.87
ACD/KOC (pH 7.4): 18867.25
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 198.4±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  0.3603
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -3.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1429
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5984  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2240
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2475 E-12 cm3/molecule-sec
      Half-Life =     1.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1767
      Log Koc:  3.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.427E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.812  days   
  Kb Half-Life at pH 7:      18.121  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.279 (BCF = 1899)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        139  hours   (5.792 days)
    Half-Life from Model Lake :       1666  hours   (69.43 days)

 Removal In Wastewater Treatment:
    Total removal:              82.43  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.67  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           23.6         1000       
   Water     3.77            4.32e+003    1000       
   Soil      69.6            8.64e+003    1000       
   Sediment  26.5            3.89e+004    0          
     Persistence Time: 6.02e+003 hr

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