ChemSpider 2D Image | Ethyl 1-cyanocyclopropanecarboxylate | C7H9NO2

Ethyl 1-cyanocyclopropanecarboxylate

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID337455

More details:






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

1558-81-2 [RN]
1-Cyanocyclopropanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Cyano-cyclopropanecarboxylic acid; ethyl ester
Cyclopropanecarboxylic acid, 1-cyano-, ethyl ester [ACD/Index Name]
Ethyl 1-cyano-1-cyclopropanecarboxylate
Ethyl 1-cyanocyclopropanecarboxylate [ACD/IUPAC Name]
Ethyl-1-cyancyclopropancarboxylat [German] [ACD/IUPAC Name]
MFCD00040159 [MDL number]
[1558-81-2] [RN]
1-cyano-2-ethyl-1-cyclopropanecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

543055_ALDRICH [DBID]
AIDS144311 [DBID]
AIDS-144311 [DBID]
CCRIS 4693 [DBID]
NCI60_023177 [DBID]
NSC666530 [DBID]
ZINC00370721 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 94.9±9.4 °C
Index of Refraction: 1.466
Molar Refractivity: 34.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.47
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.47
Polar Surface Area: 50 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 123.5±5.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0924  (Modified Grain method)
    Subcooled liquid VP: 0.104 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):  9993
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -5.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9785
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8704
   Biowin6 (MITI Non-Linear Model):   0.9248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3801
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  4.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  3.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7182 E-12 cm3/molecule-sec
      Half-Life =     6.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.11
      Log Koc:  1.118 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.201E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.829  years  
  Kb Half-Life at pH 7:      18.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9210  hours   (383.8 days)
    Half-Life from Model Lake : 1.006E+005  hours   (4191 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.85            149          1000       
   Water     44.4            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 892 hr




                    

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