ChemSpider 2D Image | 1-(4-Fluoro-3-methylphenyl)-3-methyl-3-azabicyclo[3.1.0]hexane | C13H16FN

1-(4-Fluoro-3-methylphenyl)-3-methyl-3-azabicyclo[3.1.0]hexane

  • Molecular FormulaC13H16FN
  • Average mass205.271 Da
  • Monoisotopic mass205.126678 Da
  • ChemSpider ID13176943

More details:

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

1-(4-Fluor-3-methylphenyl)-3-methyl-3-azabicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
1-(4-Fluoro-3-methylphenyl)-3-methyl-3-azabicyclo[3.1.0]hexane [ACD/IUPAC Name]
1-(4-Fluoro-3-méthylphényl)-3-méthyl-3-azabicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane, 1-(4-fluoro-3-methylphenyl)-3-methyl- [ACD/Index Name]
923567-68-4 [RN]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 259.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 49.8±0.0 kJ/mol
Flash Point: 111.0±0.0 °C
Index of Refraction: 1.571
Molar Refractivity: 58.5±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area:
Polarizability: 23.2±0.0 10-24cm3
Surface Tension: 41.3±0.0 dyne/cm
Molar Volume: 177.9±0.0 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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00639  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  593.6
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-006  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.908E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4947
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7968  (months      )
   Biowin4 (Primary Survey Model) :   3.0551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6312
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 7.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  7.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.000606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9361 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.034 

 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 = 1.868 (BCF = 73.83)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4850  hours   (202.1 days)
    Half-Life from Model Lake : 5.303E+004  hours   (2210 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0807          3.02         1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.832           1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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