ChemSpider 2D Image | 4-(2,2-Dimethylpropyl)benzoic acid | C12H16O2

4-(2,2-Dimethylpropyl)benzoic acid

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID6468979

More details:

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

4-(2,2-Dimethylpropyl)benzoesäure [German] [ACD/IUPAC Name]
4-(2,2-Dimethylpropyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(2,2-diméthylpropyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,2-dimethylpropyl)- [ACD/Index Name]
4-neopentylbenzoic acid
65687-52-7 [RN]
AC1P1XQ7
AGN-PC-0M90YR
CTK1J5948
MFCD09260798 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/43287017 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 302.2±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 144.6±16.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 57.06
    ACD/KOC (pH 5.5): 295.48
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 1.34
    ACD/KOC (pH 7.4): 6.94
    Polar Surface Area: 37 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 184.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000239  (Modified Grain method)
    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):  10.7
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.256 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 :   3.72E-007  atm-m3/mole
   Group Method:   2.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.651E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -4.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7036
   Biowin2 (Non-Linear Model)     :   0.8256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.5581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0252
 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  ): 9.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9646 E-12 cm3/molecule-sec
      Half-Life =     2.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.374 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    :  184.6
      Log Koc:  2.266 

 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: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3173  hours   (132.2 days)
    Half-Life from Model Lake : 3.473E+004  hours   (1447 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.753           64.8         1000       
   Water     13.7            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  6.19            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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