ChemSpider 2D Image | O-2172 | C14H16Cl2O2

O-2172

  • Molecular FormulaC14H16Cl2O2
  • Average mass287.182 Da
  • Monoisotopic mass286.052734 Da
  • ChemSpider ID9953475

More details:

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

Benzeneacetic acid, 3,4-dichloro-α-cyclopentyl-, methyl ester [ACD/Index Name]
Cyclopentyl(3,4-dichlorophényl)acétate de méthyle [French] [ACD/IUPAC Name]
Methyl cyclopentyl(3,4-dichlorophenyl)acetate [ACD/IUPAC Name]
Methyl-cyclopentyl(3,4-dichlorphenyl)acetat [German] [ACD/IUPAC Name]
O-2172 [Wiki]
CHEMBL287904
Cyclopentyl-(3,4-dichloro-phenyl)-acetic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287904/

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±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 134.4±22.7 °C
Index of Refraction: 1.553
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3369.19
ACD/KOC (pH 5.5): 11657.27
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3369.19
ACD/KOC (pH 7.4): 11657.27
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 228.2±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000229 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):  0.2571
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.3908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2167  (months      )
   Biowin4 (Primary Survey Model) :   3.2631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3205
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6844
 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):  0.0305 Pa (0.000229 mm Hg)
  Log Koa (Koawin est  ): 8.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-005 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00354 
       Mackay model           :  0.0078 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8353 E-12 cm3/molecule-sec
      Half-Life =     1.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8006
      Log Koc:  3.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.586 (BCF = 3853)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       72.1  hours   (3.004 days)
    Half-Life from Model Lake :      928.6  hours   (38.69 days)

 Removal In Wastewater Treatment:
    Total removal:              89.11  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.32  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           32.8         1000       
   Water     4.91            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  48              1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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