ChemSpider 2D Image | 2-Phenylisobutyric Acid | C10H12O2

2-Phenylisobutyric Acid

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID12667

More details:






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

2,2-Dimethyl phenylacetic acid
212-556-3 [EINECS]
2-Methyl-2-phenylpropanoic acid [ACD/IUPAC Name]
2-Methyl-2-phenylpropansäure [German] [ACD/IUPAC Name]
2-Phenylisobutyric Acid
826-55-1 [RN]
Acide 2-méthyl-2-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,α-dimethyl- [ACD/Index Name]
Dimethylbenzeneacetic acid
Propionic acid, 2-methyl-2-phenyl-
More...

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

DR8HUH2GYK [DBID]
MFCD00014332 [DBID]
CCRIS 4693 [DBID]
NSC28952 [DBID]
NSC29095 [DBID]
TH 4161 [DBID]
UNII:DR8HUH2GYK [DBID]
UNII-DR8HUH2GYK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White solid Novochemy [NC-30537]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30537]
      26 Alfa Aesar 32884
      36/37/38 Novochemy [NC-30537]
      36/38 Alfa Aesar 32884
      GHS07; GHS09 Novochemy [NC-30537]
      H315-H319 Alfa Aesar 32884
      H332; H403 Novochemy [NC-30537]
      IRRITANT Matrix Scientific 074418
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar 32884
      P332+P313; P305+P351+P338 Novochemy [NC-30537]
      R52/53 Novochemy [NC-30537]
      Warning Alfa Aesar 32884
      Warning Novochemy [NC-30537]
      WARNING: Irritates skin and eyes Alfa Aesar 32884

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 167.7±13.9 °C
Index of Refraction: 1.525
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 35.06
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 150.7±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    Subcooled liquid VP: 0.00485 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):  1767
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1607.8 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 :   7.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.8015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0108  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8478  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5143
   Biowin6 (MITI Non-Linear Model):   0.4896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  0.647 Pa (0.00485 mm Hg)
  Log Koa (Koawin est  ): 7.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-006 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1503 E-12 cm3/molecule-sec
      Half-Life =     2.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.46
      Log Koc:  1.823 

 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: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9632  hours   (401.4 days)
    Half-Life from Model Lake : 1.052E+005  hours   (4383 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.96            49.8         1000       
   Water     22.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 615 hr




                    

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