ChemSpider 2D Image | (2S)-1-Fluoro-3-(1H-imidazol-5-yl)-2-propanamine | C6H10FN3

(2S)-1-Fluoro-3-(1H-imidazol-5-yl)-2-propanamine

  • Molecular FormulaC6H10FN3
  • Average mass143.162 Da
  • Monoisotopic mass143.085876 Da
  • ChemSpider ID111871

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-Fluor-3-(1H-imidazol-5-yl)-2-propanamin [German] [ACD/IUPAC Name]
(2S)-1-Fluoro-3-(1H-imidazol-5-yl)-2-propanamine [ACD/IUPAC Name]
(2S)-1-Fluoro-3-(1H-imidazol-5-yl)-2-propanamine [French] [ACD/IUPAC Name]
1H-Imidazole-5-ethanamine, α-(fluoromethyl)-, (αS)- [ACD/Index Name]
(2s)-1-fluoro-3-(1h-imidazol-5-yl)propan-2-amine
(S)-1-Fluoro-3-(1H-imidazol-4-yl)propan-2-amine
1H-Imidazole-4-ethanamine, α-(fluoromethyl)-, (S)-
69672-40-8 [RN]
α-Fluoromethylhistamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 365.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.8±25.1 °C
Index of Refraction: 1.523
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -4.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 119.8±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000149  (Modified Grain method)
    Subcooled liquid VP: 0.000645 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):  1e+006
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8276e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8879
   Biowin2 (Non-Linear Model)     :   0.9348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8324  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5609
 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):  0.086 Pa (0.000645 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2483 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126
      Log Koc:  2.100 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.702E+005  hours   (1.959E+004 days)
    Half-Life from Model Lake : 5.129E+006  hours   (2.137E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0317          2.46         1000       
   Water     39.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 546 hr

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