ChemSpider 2D Image | 1-(3-Chloro-4-cyclohexylphenyl)cyclopentanecarboxylic acid | C18H23ClO2

1-(3-Chloro-4-cyclohexylphenyl)cyclopentanecarboxylic acid

  • Molecular FormulaC18H23ClO2
  • Average mass306.827 Da
  • Monoisotopic mass306.138672 Da
  • ChemSpider ID185307

More details:

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

1-(3-Chlor-4-cyclohexylphenyl)cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1-(3-Chloro-4-cyclohexylphenyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 1-(3-chloro-4-cyclohexylphényl)cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-(3-chloro-4-cyclohexylphenyl)- [ACD/Index Name]
26961-89-7 [RN]
32517-55-8 [RN]

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

BRN 2288562 [DBID]
TAI 288 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 230.7±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 419.08
ACD/KOC (pH 5.5): 1175.22
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 6.84
ACD/KOC (pH 7.4): 19.19
Polar Surface Area: 37 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 256.7±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.06047
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5227 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 :   9.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -5.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3625
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.0940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1614
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7741 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.819E+004
      Log Koc:  4.260 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+004  hours   (474.9 days)
    Half-Life from Model Lake : 1.245E+005  hours   (5187 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.118           14.4         1000       
   Water     2.3             900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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