ChemSpider 2D Image | 3-(1-Phenylcyclohexyl)propanoic acid | C15H20O2

3-(1-Phenylcyclohexyl)propanoic acid

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID304969

More details:

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

3-(1-Phenylcyclohexyl)propanoic acid [ACD/IUPAC Name]
3-(1-Phenylcyclohexyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(1-phénylcyclohexyl)propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 1-phenyl- [ACD/Index Name]
7598-04-1 [RN]
MFCD21607388

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

01.04.7598 [DBID]
AIDS228307 [DBID]
AIDS-228307 [DBID]
NSC400644 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 386.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 282.8±14.4 °C
    Index of Refraction: 1.533
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 297.66
    ACD/KOC (pH 5.5): 1207.45
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 4.76
    ACD/KOC (pH 7.4): 19.31
    Polar Surface Area: 37 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 217.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-006  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  3.875
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.675 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 :   1.42E-007  atm-m3/mole
   Group Method:   5.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6538
   Biowin2 (Non-Linear Model)     :   0.6056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.4987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1184
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00973 Pa (7.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.00433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1557 E-12 cm3/molecule-sec
      Half-Life =     0.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1769
      Log Koc:  3.248 

 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: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.706E+005  hours   (7110 days)
    Half-Life from Model Lake : 1.862E+006  hours   (7.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.074           18.1         1000       
   Water     13              360          1000       
   Soil      71.8            720          1000       
   Sediment  15.2            3.24e+003    0          
     Persistence Time: 876 hr

    Click to predict properties on the Chemicalize site


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