ChemSpider 2D Image | 2736 | C15H22O2

2736

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID55370

More details:






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

1,1-Dimethyl-3-phenylpropyl 2-methylpropanoate
1,1-dimethyl-3-phenylpropyl isobutyrate
10031-71-7 [RN]
233-092-8 [EINECS]
2736
2-Methyl-4-phenyl-2-butanyl 2-methylpropanoate [ACD/IUPAC Name]
2-Methyl-4-phenyl-2-butanyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoate
2-Méthylpropanoate de 2-méthyl-4-phényl-2-butanyle [French] [ACD/IUPAC Name]
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl ester
More...

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

G0GW9X884I [DBID]
FEMA No. 2736 [DBID]
UNII:G0GW9X884I [DBID]
UNII-G0GW9X884I [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 314.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 109.8±20.4 °C
Index of Refraction: 1.490
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1717.05
ACD/KOC (pH 5.5): 7195.42
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1717.05
ACD/KOC (pH 7.4): 7195.42
Polar Surface Area: 26 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 241.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.0031 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):  2.109
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-005  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8090
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4121
   Biowin6 (MITI Non-Linear Model):   0.3750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1652
 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):  0.413 Pa (0.0031 mm Hg)
  Log Koa (Koawin est  ): 7.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-006 
       Octanol/air (Koa) model:  5.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000262 
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.000428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6775 E-12 cm3/molecule-sec
      Half-Life =     1.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000421 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3296
      Log Koc:  3.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.843E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.918  years  
  Kb Half-Life at pH 7:     119.177  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.029 (BCF = 1069)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.66  hours   (1.278 days)
    Half-Life from Model Lake :      462.9  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:              72.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.15  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.862           29.6         1000       
   Water     12              900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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