ChemSpider 2D Image | Ethyl 5-amino-4-cyano-2-methyl-3-furoate | C9H10N2O3

Ethyl 5-amino-4-cyano-2-methyl-3-furoate

  • Molecular FormulaC9H10N2O3
  • Average mass194.187 Da
  • Monoisotopic mass194.069138 Da
  • ChemSpider ID604009

More details:

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

14476-67-6 [RN]
3-Furancarboxylic acid, 5-amino-4-cyano-2-methyl-, ethyl ester [ACD/Index Name]
5-Amino-4-cyano-2-méthyl-3-furoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-4-cyano-2-methyl-3-furoate [ACD/IUPAC Name]
ethyl 5-amino-4-cyano-2-methylfuran-3-carboxylate
Ethyl-5-amino-4-cyan-2-methyl-3-furoat [German] [ACD/IUPAC Name]
MFCD00159507 [MDL number]
[14476-67-6] [RN]
3817-05-8 [RN]
3-Furancarboxylic acid,5-amino-4-cyano-2-methyl-, ethyl ester
More...

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

IFLab1_000861 [DBID]
ZINC00065016 [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: 385.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.6±27.9 °C
    Index of Refraction: 1.532
    Molar Refractivity: 47.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.63
    ACD/KOC (pH 5.5): 119.89
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.63
    ACD/KOC (pH 7.4): 119.89
    Polar Surface Area: 89 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 154.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000453 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):  1569
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9572
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.2951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  0.0604 Pa (0.000453 mm Hg)
  Log Koa (Koawin est  ): 9.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  0.000912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7977 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.44
      Log Koc:  1.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.949E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.161  days   
  Kb Half-Life at pH 7:       1.127  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.391 (BCF = 2.46)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+006  hours   (1.965E+005 days)
    Half-Life from Model Lake : 5.145E+007  hours   (2.144E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00199         1.27         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement