ChemSpider 2D Image | 2-(3-Chloro-4-cyclohexylphenyl)propanoic acid | C15H19ClO2

2-(3-Chloro-4-cyclohexylphenyl)propanoic acid

  • Molecular FormulaC15H19ClO2
  • Average mass266.763 Da
  • Monoisotopic mass266.107361 Da
  • ChemSpider ID167390

More details:

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

2-(3-Chlor-4-cyclohexylphenyl)propansäure [German] [ACD/IUPAC Name]
2-(3-Chloro-4-cyclohexylphenyl)propanoic acid [ACD/IUPAC Name]
Acide 2-(3-chloro-4-cyclohexylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-chloro-4-cyclohexyl-α-methyl- [ACD/Index Name]
(3-chloro-4-cyclohexylphenyl)propionic acid
13376-38-0 [RN]
15543-61-0 [RN]
2-(3-CHLORO-4-CYCLOHEXYL-PHENYL)PROPANOIC ACID
3-Chloro-4-cyclohexyl-α-methylbenzeneacetic acid
Benzeneacetic acid,3-chloro-4-cyclohexyl-a-methyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 383.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 185.8±24.6 °C
Index of Refraction: 1.553
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 84.51
ACD/KOC (pH 5.5): 364.08
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 37 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 227.3±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.73E-005 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):  1.388
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1096 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 :   8.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -5.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.2694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5081
 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):  0.00364 Pa (2.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000824 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0289 
       Mackay model           :  0.0619 
       Octanol/air (Koa) model:  0.529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0585 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2760
      Log Koc:  3.441 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+004  hours   (456.5 days)
    Half-Life from Model Lake : 1.197E+005  hours   (4986 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.201           16           1000       
   Water     7.82            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  34.4            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement