ChemSpider 2D Image | 3-Aminooxy-2-fluoro-1-propanamine | C3H9FN2O

3-Aminooxy-2-fluoro-1-propanamine

  • Molecular FormulaC3H9FN2O
  • Average mass108.115 Da
  • Monoisotopic mass108.069893 Da
  • ChemSpider ID112405

More details:

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

1-Propanamine, 3-(aminooxy)-2-fluoro- [ACD/Index Name]
3-(Aminooxy)-2-fluor-1-propanamin [German] [ACD/IUPAC Name]
3-(Aminooxy)-2-fluoro-1-propanamine [ACD/IUPAC Name]
3-(Aminooxy)-2-fluoro-1-propanamine [French] [ACD/IUPAC Name]
3-(Aminooxy)-2-fluoropropan-1-amine
3-Aminooxy-2-fluoro-1-propanamine
139526-94-6 [RN]
150257-25-3 [RN]
3-(aminooxy)-2-fluoropropanamine
O-(3-Amino-2-fluoro-propyl)-hydroxylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 237.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.3±24.6 °C
Index of Refraction: 1.424
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 97.6±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.446E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.9298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4893
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8995
 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):  815 Pa (6.11 mm Hg)
  Log Koa (Koawin est  ): 6.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  7.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  5.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1353 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.3
      Log Koc:  2.258 

 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.629E+005  hours   (3.179E+004 days)
    Half-Life from Model Lake : 8.323E+006  hours   (3.468E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0185          11.1         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

Click to predict properties on the Chemicalize site


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