ChemSpider 2D Image | ETHYL 2,2-DIMETHYLHYDROCINNAMAL | C13H18O

ETHYL 2,2-DIMETHYLHYDROCINNAMAL

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID95151

More details:






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

266-819-2 [EINECS]
3-(4-Ethylphenyl)-2,2-dimethylpropanal [ACD/IUPAC Name]
3-(4-Ethylphenyl)-2,2-dimethylpropanal [German] [ACD/IUPAC Name]
3-(4-Éthylphényl)-2,2-diméthylpropanal [French] [ACD/IUPAC Name]
67634-15-5 [RN]
Benzenepropanal, 4-ethyl-α,α-dimethyl- [ACD/Index Name]
ETHYL 2,2-DIMETHYLHYDROCINNAMAL
[67634-15-5]
2,2-Dimethyl-3-(p-ethylphenyl)propanal
3-(4-ethylphenyl)-2,2-dimethyl-propanal
More...

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

5V2FN5AA3W [DBID]
UNII:5V2FN5AA3W [DBID]
UNII-5V2FN5AA3W [DBID]
ZINC01252236 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 118.0±10.2 °C
Index of Refraction: 1.500
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 542.07
ACD/KOC (pH 5.5): 3152.37
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.07
ACD/KOC (pH 7.4): 3152.37
Polar Surface Area: 17 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 202.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    Subcooled liquid VP: 0.00781 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):  21.05
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5478
   Biowin6 (MITI Non-Linear Model):   0.6141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2396
 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):  1.04 Pa (0.00781 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4674 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826.6
      Log Koc:  2.917 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      44.37  hours   (1.849 days)
    Half-Life from Model Lake :      599.7  hours   (24.99 days)

 Removal In Wastewater Treatment:
    Total removal:              28.04  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.99  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           7.91         1000       
   Water     16.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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