ChemSpider 2D Image | Methyl 5-cyano-2-furoate | C7H5NO3

Methyl 5-cyano-2-furoate

  • Molecular FormulaC7H5NO3
  • Average mass151.120 Da
  • Monoisotopic mass151.026947 Da
  • ChemSpider ID15591631

More details:

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

2-Furancarboxylic acid, 5-cyano-, methyl ester [ACD/Index Name]
5-Cyano-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-cyano-2-furoate [ACD/IUPAC Name]
Methyl-5-cyan-2-furoat [German] [ACD/IUPAC Name]
2-FURANCARBOXYLIC ACID 5-CYANO-,METHYL ESTER
2-Furancarboxylic acid, 5-cyano-, methyl ester (9CI)
2-Furancarboxylicacid,5-cyano-,methylester(9CI)
5-CYANO-2-FURANCARBOXYLIC ACID METHYL ESTER
60838-00-8 [RN]
methyl 5-cyanofuran-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 264.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 113.7±23.2 °C
    Index of Refraction: 1.502
    Molar Refractivity: 34.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.65
    ACD/KOC (pH 5.5): 87.89
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.65
    ACD/KOC (pH 7.4): 87.89
    Polar Surface Area: 63 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 118.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0322  (Modified Grain method)
    Subcooled liquid VP: 0.0451 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):  1.533e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -4.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1568
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6948
   Biowin6 (MITI Non-Linear Model):   0.7508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 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):  6.01 Pa (0.0451 mm Hg)
  Log Koa (Koawin est  ): 5.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-007 
       Octanol/air (Koa) model:  5.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  4.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9208 E-12 cm3/molecule-sec
      Half-Life =     5.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.93
      Log Koc:  1.397 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2150  hours   (89.57 days)
    Half-Life from Model Lake : 2.355E+004  hours   (981.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.55            134          1000       
   Water     41.6            360          1000       
   Soil      54.8            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 438 hr

    Click to predict properties on the Chemicalize site


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