ChemSpider 2D Image | Ethyl cyano(1,3-dioxolan-2-ylidene)acetate | C8H9NO4

Ethyl cyano(1,3-dioxolan-2-ylidene)acetate

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID2047309

More details:

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

121020-70-0 [RN]
Acetic acid, 2-cyano-2-(1,3-dioxolan-2-ylidene)-, ethyl ester [ACD/Index Name]
Cyano(1,3-dioxolan-2-ylidène)acétate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-cyano-2-(1,3-dioxolan-2-ylidene)acetate
Ethyl cyano(1,3-dioxolan-2-ylidene)acetate [ACD/IUPAC Name]
Ethyl-cyan(1,3-dioxolan-2-yliden)acetat [German] [ACD/IUPAC Name]
[121020-70-0] [RN]
Acetic acid,2-cyano-2-(1,3-dioxolan-2-ylidene)-, ethyl ester
ETHYL 2-CYANO-2-(1,3-DIOXOLAN-2-YLIDEN)ACETATE
ethyl-2-cyano-2-(1,3-dioxolan-2-yliden)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03883332 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 256.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 108.8±17.6 °C
    Index of Refraction: 1.494
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.15
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.59
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.59
    Polar Surface Area: 69 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 142.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000859  (Modified Grain method)
    Subcooled liquid VP: 0.00225 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):  1.748e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -6.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.9066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6748
   Biowin6 (MITI Non-Linear Model):   0.6515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1998
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.3 Pa (0.00225 mm Hg)
  Log Koa (Koawin est  ): 6.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000361 
       Mackay model           :  0.000799 
       Octanol/air (Koa) model:  0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0421 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.218750 E-17 cm3/molecule-sec
      Half-Life =     5.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00058 (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 :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+005  hours   (6325 days)
    Half-Life from Model Lake : 1.656E+006  hours   (6.901E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.112           11.1         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 555 hr

    Click to predict properties on the Chemicalize site


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