ChemSpider 2D Image | Diethyl (2-(2,2,3-trimethylcyclopentyl)ethyl)malonate | C17H30O4

Diethyl (2-(2,2,3-trimethylcyclopentyl)ethyl)malonate

  • Molecular FormulaC17H30O4
  • Average mass298.418 Da
  • Monoisotopic mass298.214417 Da
  • ChemSpider ID2287370

More details:

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

[2-(2,2,3-Triméthylcyclopentyl)éthyl]malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-DIETHYL 2-[2-(2,2,3-TRIMETHYLCYCLOPENTYL)ETHYL]PROPANEDIOATE
286-109-6 [EINECS]
85187-21-9 [RN]
Diethyl (2-(2,2,3-trimethylcyclopentyl)ethyl)malonate
Diethyl [2-(2,2,3-trimethylcyclopentyl)ethyl]malonate [ACD/IUPAC Name]
Diethyl-[2-(2,2,3-trimethylcyclopentyl)ethyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[2-(2,2,3-trimethylcyclopentyl)ethyl]-, diethyl ester [ACD/Index Name]
DIETHYL 2-[2-(2,2,3-TRIMETHYLCYCLOPENTYL)ETHYL]PROPANEDIOATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 341.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 154.9±18.8 °C
Index of Refraction: 1.448
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2010.39
ACD/KOC (pH 5.5): 8055.35
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2010.38
ACD/KOC (pH 7.4): 8055.33
Polar Surface Area: 53 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 307.6±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000779  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3299
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.272E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7699
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7928
   Biowin6 (MITI Non-Linear Model):   0.7561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2247
 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):  0.104 Pa (0.000779 mm Hg)
  Log Koa (Koawin est  ): 9.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-005 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8782 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1728
      Log Koc:  3.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.493E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.287  years  
  Kb Half-Life at pH 7:      62.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.429 (BCF = 2688)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      185.3  hours   (7.722 days)
    Half-Life from Model Lake :       2167  hours   (90.27 days)

 Removal In Wastewater Treatment:
    Total removal:              86.25  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.49  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       0.429           19.9         1000       
   Water     8.37            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  40.7            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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