ChemSpider 2D Image | 3-Methyl-2-phenylbutanoic acid | C11H14O2

3-Methyl-2-phenylbutanoic acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID17960

More details:

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

3508-94-9 [RN]
3-Methyl-2-phenylbutanoic acid [ACD/IUPAC Name]
3-methyl-2-phenylbutanoic acid|(+)-3-METHYL-2-PHENYLBUTYRIC ACID
3-Methyl-2-phenylbutansäure [German] [ACD/IUPAC Name]
Acide 3-méthyl-2-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(1-methylethyl)- [ACD/Index Name]
MFCD00021708 [MDL number]
(+)-3-METHYL-2-PHENYLBUTYRIC ACID
(2R)-3-Methyl-2-phenylbutanoate [ACD/IUPAC Name]
(R)-2-Phenyl-3-methylbutanoic acid
More...

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

BRN 2045915 [DBID]
CCRIS 4693 [DBID]
NSC 22982 [DBID]
NSC141954 [DBID]
NSC22982 [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: 282.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 179.2±13.9 °C
Index of Refraction: 1.524
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 30.88
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 167.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000799  (Modified Grain method)
    Subcooled liquid VP: 0.00255 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):  619.4
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578.27 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 :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      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)    :   0.3445
   Biowin6 (MITI Non-Linear Model):   0.3356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3575
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6564 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.8
      Log Koc:  2.130 

 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: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7590  hours   (316.3 days)
    Half-Life from Model Lake : 8.291E+004  hours   (3455 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.931           26.6         1000       
   Water     21.5            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 585 hr

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