ChemSpider 2D Image | Ethyl 3,3-diethoxy-2-methylpropanoate | C10H20O4

Ethyl 3,3-diethoxy-2-methylpropanoate

  • Molecular FormulaC10H20O4
  • Average mass204.263 Da
  • Monoisotopic mass204.136154 Da
  • ChemSpider ID223965

More details:

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

3,3-Diéthoxy-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3,3-diethoxy-2-methylpropanoate [ACD/IUPAC Name]
Ethyl-3,3-diethoxy-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3,3-diethoxy-2-methyl-, ethyl ester [ACD/Index Name]
36056-90-3 [RN]
36274-29-0 [RN]
ETHYL 3,3-DIETHOXY-2-METHYL-PROPANOATE
ethyl3,3-diethoxy-2-methylpropanoate
ETHYL-3,3-DIETHOXY-2-METHYLPROPANOATE

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

NCIOpen2_004368 [DBID]
NSC81012 [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: 252.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 102.9±21.8 °C
Index of Refraction: 1.422
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 221.37
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.26
ACD/KOC (pH 7.4): 221.37
Polar Surface Area: 45 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 210.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1609
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9673.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-007  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1298
   Biowin2 (Non-Linear Model)     :   0.0647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4997
   Biowin6 (MITI Non-Linear Model):   0.5068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0786
 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):  11.3 Pa (0.0845 mm Hg)
  Log Koa (Koawin est  ): 6.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E-007 
       Octanol/air (Koa) model:  5.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.62E-006 
       Mackay model           :  2.13E-005 
       Octanol/air (Koa) model:  4.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6490 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.574 (BCF = 3.747)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1685  hours   (70.21 days)
    Half-Life from Model Lake :  1.85E+004  hours   (771 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            10.9         1000       
   Water     35.4            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0921          3.24e+003    0          
     Persistence Time: 410 hr

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