ChemSpider 2D Image | p-Tolyl 3-methylbutyrate | C12H16O2

p-Tolyl 3-methylbutyrate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID55929

More details:

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

1Y1&1VOR D1 [WLN]
2519828 [Beilstein]
259-465-5 [EINECS]
3-Méthylbutanoate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl 3-methylbutanoate
4-Methylphenyl-3-methylbutanoat [German] [ACD/IUPAC Name]
55066-56-3 [RN]
Butanoic acid, 3-methyl-, 4-methylphenyl ester [ACD/Index Name]
Iso-valeric acid p-tolyl ester
p-Cresol isovalerate
More...

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

C8JG0XTQ0Z [DBID]
AI3-24274 [DBID]
FEMA No. 3387 [DBID]
NSC 32511 [DBID]
NSC32511 [DBID]
UNII:C8JG0XTQ0Z [DBID]
UNII-C8JG0XTQ0Z [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: 262.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 98.5±7.7 °C
Index of Refraction: 1.494
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 372.04
ACD/KOC (pH 5.5): 2407.88
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 372.04
ACD/KOC (pH 7.4): 2407.88
Polar Surface Area: 26 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 193.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  45.68
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.750E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8849
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8397  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5578
   Biowin6 (MITI Non-Linear Model):   0.6406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0446
 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):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 5.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  1.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  9.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9518 E-12 cm3/molecule-sec
      Half-Life =     1.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.217E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.915  days   
  Kb Half-Life at pH 7:       1.805  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.276  hours
    Half-Life from Model Lake :      184.7  hours   (7.697 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:                6.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.33            36.9         1000       
   Water     19.5            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.939           3.24e+003    0          
     Persistence Time: 442 hr

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