ChemSpider 2D Image | MFCD02685099 | C20H27ClO2

MFCD02685099

  • Molecular FormulaC20H27ClO2
  • Average mass334.880 Da
  • Monoisotopic mass334.169952 Da
  • ChemSpider ID4226871

More details:

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

10-Chlorotricyclo[10.2.2.24,7]octadéca-1(14),12,15-triène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 10-chlorotricyclo[10.2.2.24,7]octadeca-1(14),12,15-triene-9-carboxylate [ACD/IUPAC Name]
Methyl-10-chlortricyclo[10.2.2.24,7]octadeca-1(14),12,15-trien-9-carboxylat [German] [ACD/IUPAC Name]
MFCD02685099
Tricyclo[10.2.2.24,7]octadeca-12,14,15-triene-9-carboxylic acid, 10-chloro-, methyl ester [ACD/Index Name]
10-CL-TRICYCLO(10.2.2.2(4,7))OCTADECA-TRIENE-9-CARBOXYLIC ACID ME ESTER

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 237.0±24.2 °C
Index of Refraction: 1.544
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33755.77
ACD/KOC (pH 5.5): 60670.23
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33755.77
ACD/KOC (pH 7.4): 60670.23
Polar Surface Area: 26 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 298.2±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-007  (Modified Grain method)
    Subcooled liquid VP: 6.85E-006 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):  0.009177
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   6.58E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7602
   Biowin2 (Non-Linear Model)     :   0.8367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1507
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2739
 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):  0.000913 Pa (6.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  0.00281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6856 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.755E+005
      Log Koc:  5.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.366E-004  L/mol-sec
  Kb Half-Life at pH 8:     160.802  years  
  Kb Half-Life at pH 7:    1608.021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.638 (BCF = 4.344e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.629E+004  hours   (678.5 days)
    Half-Life from Model Lake : 1.778E+005  hours   (7409 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0872          10.4         1000       
   Water     2.05            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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