ChemSpider 2D Image | 2-Furanamine | C4H5NO

2-Furanamine

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID161419

More details:

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

29212-67-7 [RN]
2-Furanamin [German] [ACD/IUPAC Name]
2-Furanamine [ACD/Index Name] [ACD/IUPAC Name]
2-Furanamine [French] [ACD/IUPAC Name]
Furan-2-amine
2-aminofuran
2-Furfurylamine
2-Furfurylamine (en)
aminofuran
amino-furan
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 147.5±13.0 °C at 760 mmHg
    Vapour Pressure: 4.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.5±3.0 kJ/mol
    Flash Point: 43.0±19.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 22.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 44.04
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 44.05
    Polar Surface Area: 39 Å2
    Polarizability: 9.0±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 74.5±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.371e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8318e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -4.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4742
   Biowin2 (Non-Linear Model)     :   0.4805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.3232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  568 Pa (4.26 mm Hg)
  Log Koa (Koawin est  ): 4.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-009 
       Octanol/air (Koa) model:  8.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-007 
       Mackay model           :  4.23E-007 
       Octanol/air (Koa) model:  7.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      281.8  hours   (11.74 days)
    Half-Life from Model Lake :       3151  hours   (131.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           1.28         1000       
   Water     47.3            360          1000       
   Soil      52.4            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 336 hr

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