ChemSpider 2D Image | N-(2-Fluorobenzyl)cyclopropanamine | C10H12FN

N-(2-Fluorobenzyl)cyclopropanamine

  • Molecular FormulaC10H12FN
  • Average mass165.207 Da
  • Monoisotopic mass165.095383 Da
  • ChemSpider ID921445

More details:

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

625435-02-1 [RN]
Benzenemethanamine, N-cyclopropyl-2-fluoro- [ACD/Index Name]
N-(2-Fluorbenzyl)cyclopropanamin [German] [ACD/IUPAC Name]
N-(2-Fluorobenzyl)cyclopropanamine [ACD/IUPAC Name]
N-(2-Fluorobenzyl)cyclopropanamine [French] [ACD/IUPAC Name]
N-[(2-Fluorophenyl)methyl]cyclopropanamine
[625435-02-1] [RN]
97%
Benzenemethanamine, N-cyclopropyl-2-fluoro- (9CI)
Cyclopropyl-(2-fluorobenzyl)amine
More...

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

BAS 05541951 [DBID]
MFCD04035532 [DBID]
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H56182
      34 Alfa Aesar H56182
      8 Alfa Aesar H56182
      Danger Alfa Aesar H56182
      H314 Alfa Aesar H56182
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 Alfa Aesar H56182

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

Density: 1.1±0.1 g/cm3
Boiling Point: 231.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.7±20.4 °C
Index of Refraction: 1.538
Molar Refractivity: 47.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 84.49
Polar Surface Area: 12 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 150.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0831  (Modified Grain method)
    Subcooled liquid VP: 0.09 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):  4540
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3937.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.979E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0127
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3004
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4237
 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):  12 Pa (0.09 mm Hg)
  Log Koa (Koawin est  ): 6.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-007 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  0.000133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2643 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  621.2
      Log Koc:  2.793 

 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 = 1.250 (BCF = 17.76)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      618.2  hours   (25.76 days)
    Half-Life from Model Lake :       6851  hours   (285.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           3.41         1000       
   Water     23              900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.199           8.1e+003     0          
     Persistence Time: 937 hr

Click to predict properties on the Chemicalize site


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