ChemSpider 2D Image | Ethyl 2,2-dimethyl-3-phenylpropanoate | C13H18O2

Ethyl 2,2-dimethyl-3-phenylpropanoate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID3872614

More details:






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

2,2-Diméthyl-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,α-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2,2-dimethyl-3-phenylpropanoate [ACD/IUPAC Name]
Ethyl-2,2-dimethyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
[94800-92-7]
94800-92-7 [RN]
'94800-92-7
a,a-Dimethyl-benzenepropanoic acid ethyl ester
Ethyl 2,2-Dimethyl-3-phenylpropionate
Ethyl2,2-dimethyl-3-phenylpropanoate
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27559]
    • Safety:

      20/21/22 Novochemy [NC-27559]
      20/21/36/37/39 Novochemy [NC-27559]
      GHS07; GHS09 Novochemy [NC-27559]
      H332; H403 Novochemy [NC-27559]
      P309+P311; P211; P242 Novochemy [NC-27559]
      Warning Novochemy [NC-27559]
      Xn Novochemy [NC-27559]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 100.7±17.1 °C
Index of Refraction: 1.495
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.50
ACD/KOC (pH 5.5): 2297.79
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.50
ACD/KOC (pH 7.4): 2297.79
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 208.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00743  (Modified Grain method)
    Subcooled liquid VP: 0.00991 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):  17.74
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.5937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0802
 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):  1.32 Pa (0.00991 mm Hg)
  Log Koa (Koawin est  ): 6.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.2E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  9.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9901 E-12 cm3/molecule-sec
      Half-Life =     1.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1170
      Log Koc:  3.068 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.329 (BCF = 213.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.58  hours
    Half-Life from Model Lake :      344.9  hours   (14.37 days)

 Removal In Wastewater Treatment:
    Total removal:              28.41  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.43  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            32.1         1000       
   Water     14.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.98            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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