ChemSpider 2D Image | 2-[(2-Furylmethyl)amino]-5-nitrobenzonitrile | C12H9N3O3

2-[(2-Furylmethyl)amino]-5-nitrobenzonitrile

  • Molecular FormulaC12H9N3O3
  • Average mass243.218 Da
  • Monoisotopic mass243.064392 Da
  • ChemSpider ID3970491

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

2-[(2-Furylmethyl)amino]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(2-Furylméthyl)amino]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
2-[(furan-2-ylmethyl)amino]-5-nitrobenzonitrile
2-{[(FURAN-2-YL)METHYL]AMINO}-5-NITROBENZONITRILE
852702-44-4 [RN]
Benzonitrile, 2-[(2-furanylmethyl)amino]-5-nitro- [ACD/Index Name]
2-((Furan-2-ylmethyl)amino)-5-nitrobenzonitrile
2-(furan-2-ylmethylamino)-5-nitrobenzonitrile
2-[(2-furylmethyl)amino]-5-nitrobenzenecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06679099 [DBID]
ZINC05688859 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.7±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 62.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.97
    ACD/KOC (pH 5.5): 496.36
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.97
    ACD/KOC (pH 7.4): 496.36
    Polar Surface Area: 95 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 178.3±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  47.34
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4000
   Biowin2 (Non-Linear Model)     :   0.4460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2915
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2357
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2639 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  990
      Log Koc:  2.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.528 (BCF = 33.73)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.134E+007  hours   (2.972E+006 days)
    Half-Life from Model Lake : 7.782E+008  hours   (3.243E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000105        2.33         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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