ChemSpider 2D Image | 1-(4-Chlorophenyl)cyclopentanecarboxylic acid | C12H13ClO2

1-(4-Chlorophenyl)cyclopentanecarboxylic acid

  • Molecular FormulaC12H13ClO2
  • Average mass224.683 Da
  • Monoisotopic mass224.060410 Da
  • ChemSpider ID87955

More details:

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

1-(4-CHLOROPHENYL)-1-CYCLOPENTANECARBOXYLIC ACID
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
1-(4-Chlorophenyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
1-(4-Chlorphenyl)cyclopentancarbonsäure [German] [ACD/IUPAC Name]
279-552-1 [EINECS]
80789-69-1 [RN]
Acide 1-(4-chlorophényl)cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(4-chlorophenyl)- [ACD/Index Name]
[80789-69-1] [RN]
1- -1-CYCLOPENTANECARBOXYLICACID
More...

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

MFCD00001373 [DBID]
141569_ALDRICH [DBID]
AG-690/12868239 [DBID]
EU-0000719 [DBID]
NSC123457 [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: 364.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 174.3±25.9 °C
Index of Refraction: 1.580
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 11.06
ACD/KOC (pH 5.5): 85.09
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.40
Polar Surface Area: 37 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 175.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  44.65
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.265 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.0364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4104
   Biowin6 (MITI Non-Linear Model):   0.2280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5754
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7829 E-12 cm3/molecule-sec
      Half-Life =     1.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  471.8
      Log Koc:  2.674 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+004  hours   (814.5 days)
    Half-Life from Model Lake : 2.134E+005  hours   (8891 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.248           44.4         1000       
   Water     12.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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