ChemSpider 2D Image | Ethyl 2-cyano-2-propylpentanoate | C11H19NO2

Ethyl 2-cyano-2-propylpentanoate

  • Molecular FormulaC11H19NO2
  • Average mass197.274 Da
  • Monoisotopic mass197.141586 Da
  • ChemSpider ID89895

More details:

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

266-402-5 [EINECS]
2-Cyano-2-propylpentanoate d'éthyle [French] [ACD/IUPAC Name]
66546-90-5 [RN]
Ethyl 2-cyano-2-propylpentanoate [ACD/IUPAC Name]
Ethyl-2-cyan-2-propylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 2-cyano-2-propyl-, ethyl ester [ACD/Index Name]
[66546-90-5] [RN]
1000796-87-1 [RN]
2-(4-(Benzyloxy)-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Cyano-2-propyl-pentanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC229351 [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: 236.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 102.5±5.2 °C
    Index of Refraction: 1.441
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.51
    ACD/KOC (pH 5.5): 2173.78
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.51
    ACD/KOC (pH 7.4): 2173.78
    Polar Surface Area: 50 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 207.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00305  (Modified Grain method)
    Subcooled liquid VP: 0.00522 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):  90.06
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.791E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9509
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8566
   Biowin6 (MITI Non-Linear Model):   0.8924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5649
 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):  0.696 Pa (0.00522 mm Hg)
  Log Koa (Koawin est  ): 7.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-006 
       Octanol/air (Koa) model:  8.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000156 
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.000642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1200 E-12 cm3/molecule-sec
      Half-Life =     1.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.6
      Log Koc:  2.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.909E-006  L/mol-sec
  Kb Half-Life at pH 8:    7549.042  years  
  Kb Half-Life at pH 7: 7.549E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.496 (BCF = 31.32)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1556  hours   (64.83 days)
    Half-Life from Model Lake : 1.709E+004  hours   (712.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.882           36           1000       
   Water     18.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.311           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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