ChemSpider 2D Image | 5-Phenylvaleric acid | C11H14O2

5-Phenylvaleric acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID15886

More details:

Featured data source

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

5-Phenyl Valeric acid
5-Phenylpentanoic acid [ACD/IUPAC Name]
5-Phenyl-pentanoic acid
5-Phenylpentansäure [German] [ACD/IUPAC Name]
5-Phenylvaleric acid
Acide 5-phénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid [ACD/Index Name]
5-Phenylpentanoate [ACD/IUPAC Name]
5-Phenzylvaleric acid

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

AI3-05952 [DBID]
BRN 2049062 [DBID]
MFCD00004416 [DBID]
NCIOpen2_000153 [DBID]
NSC 65637 [DBID]
NSC65637 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 227.2±17.2 °C
Index of Refraction: 1.528
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 95.66
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.52
Polar Surface Area: 37 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 166.4±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) =  3.27
    Log Kow (Exper. database match) =  2.94
       Exper. Ref:  Austin,RP et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000505  (Modified Grain method)
    MP  (exp database):  57.5 deg C
    BP  (exp database):  190 @ 30 mm Hg deg C
    Subcooled liquid VP: 0.00101 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):  430.2
       log Kow used: 2.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  610 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.89 mg/L
    Wat Sol (Exper. database match) =  610.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (exp database)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9181
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1171  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4967
   Biowin6 (MITI Non-Linear Model):   0.5694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7201
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  5.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.00405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2016 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.3
      Log Koc:  2.216 

 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: 2.94 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.518E+004  hours   (1883 days)
    Half-Life from Model Lake :  4.93E+005  hours   (2.054E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.258           25.2         1000       
   Water     18.1            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.271           3.24e+003    0          
     Persistence Time: 709 hr


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