ChemSpider 2D Image | 2-(2-Furyl)-2-propen-1-amine | C7H9NO

2-(2-Furyl)-2-propen-1-amine

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID14795777

More details:

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

2-(2-Furyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
2-(2-Furyl)-2-propen-1-amine [ACD/IUPAC Name]
2-(2-Furyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
2-(furan-2-yl)prop-2-en-1-amine
2-Furanethanamine, β-methylene- [ACD/Index Name]
2-Furan-2-yl-allylamine
99605-75-1 [RN]
MFCD15145879

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

Density: 1.0±0.1 g/cm3
Boiling Point: 205.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.0±21.8 °C
Index of Refraction: 1.508
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 39 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 121.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.881  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.123e+004
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.004E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4655
   Biowin6 (MITI Non-Linear Model):   0.3853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6060
 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):  107 Pa (0.801 mm Hg)
  Log Koa (Koawin est  ): 6.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-008 
       Octanol/air (Koa) model:  2.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  2.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1625 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.2
      Log Koc:  2.808 

 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 = 0.333 (BCF = 2.151)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1461  hours   (60.89 days)
    Half-Life from Model Lake : 1.603E+004  hours   (668.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            1.04         1000       
   Water     40.6            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 370 hr

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