ChemSpider 2D Image | 2-Fluoro-2-phenylcyclopropanamine | C9H10FN

2-Fluoro-2-phenylcyclopropanamine

  • Molecular FormulaC9H10FN
  • Average mass151.181 Da
  • Monoisotopic mass151.079727 Da
  • ChemSpider ID21379127

More details:

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

2-Fluor-2-phenylcyclopropanamin [German] [ACD/IUPAC Name]
2-Fluoro-2-phenylcyclopropanamine [ACD/IUPAC Name]
2-Fluoro-2-phénylcyclopropanamine [French] [ACD/IUPAC Name]
2-fluoro-2-phenylcyclopropylamine
Cyclopropanamine, 2-fluoro-2-phenyl- [ACD/Index Name]
2-FLUORO-2-PHENYLCYCLOPROPAN-1-AMINE
713074-96-5 [RN]
784133-88-6 [RN]
914221-39-9 [RN]
MFCD09030644 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 209.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 90.2±15.3 °C
Index of Refraction: 1.562
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.11
ACD/KOC (pH 7.4): 123.16
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 130.6±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Modified Grain method)
    Subcooled liquid VP: 0.177 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):  2.724e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -4.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.8857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4539
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3396
 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):  23.6 Pa (0.177 mm Hg)
  Log Koa (Koawin est  ): 6.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-007 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7626 E-12 cm3/molecule-sec
      Half-Life =     2.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.7
      Log Koc:  2.584 

 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 = 0.605 (BCF = 4.03)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      762.3  hours   (31.76 days)
    Half-Life from Model Lake :       8419  hours   (350.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            53.9         1000       
   Water     35.9            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 777 hr

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