ChemSpider 2D Image | 3-Hydroxy-5-phenylpentanoic acid | C11H14O3

3-Hydroxy-5-phenylpentanoic acid

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID9281369

More details:

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

3-Hydroxy-5-phenylpentanoic acid [ACD/IUPAC Name]
3-Hydroxy-5-phenylpentansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-5-phénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, β-hydroxy- [ACD/Index Name]
(R)-3-Hydroxy-5-phenylpentanoic acid
21080-41-1 [RN]

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 205.7±22.4 °C
Index of Refraction: 1.555
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.17
ACD/LogD (pH 7.4): -1.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 164.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-007  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  1.254e+004
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21981 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 :   3.78E-012  atm-m3/mole
   Group Method:   3.30E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0693
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2417  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5102
   Biowin6 (MITI Non-Linear Model):   0.5726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6610
 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):  0.000791 Pa (5.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00379 
       Octanol/air (Koa) model:  0.0853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2011 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.473E+009  hours   (1.03E+008 days)
    Half-Life from Model Lake : 2.697E+010  hours   (1.124E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       7.63e-006       13.4         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 678 hr

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