ChemSpider 2D Image | 1-(4-Fluoro-3-methylphenyl)cyclohexanamine | C13H18FN

1-(4-Fluoro-3-methylphenyl)cyclohexanamine

  • Molecular FormulaC13H18FN
  • Average mass207.287 Da
  • Monoisotopic mass207.142334 Da
  • ChemSpider ID13683448

More details:






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

1-(4-Fluor-3-methylphenyl)cyclohexanamin [German] [ACD/IUPAC Name]
1-(4-Fluoro-3-methylphenyl)cyclohexanamine [ACD/IUPAC Name]
1-(4-Fluoro-3-méthylphényl)cyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexanamine, 1-(4-fluoro-3-methylphenyl)- [ACD/Index Name]
1-(4-fluoro-3-methylphenyl)cyclohexan-1-amine
300706-31-4 [RN]
MFCD17222416

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.0 g/cm3
Boiling Point: 284.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 52.4±0.0 kJ/mol
Flash Point: 137.2±0.0 °C
Index of Refraction: 1.524
Molar Refractivity: 60.4±0.0 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 21.61
Polar Surface Area: 26 Å2
Polarizability: 23.9±0.0 10-24cm3
Surface Tension: 39.0±0.0 dyne/cm
Molar Volume: 197.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00401 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):  142.4
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1366
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5790
 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):  0.535 Pa (0.00401 mm Hg)
  Log Koa (Koawin est  ): 8.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  4.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000203 
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9865 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3851
      Log Koc:  3.586 

 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 = 2.418 (BCF = 261.7)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      590.9  hours   (24.62 days)
    Half-Life from Model Lake :       6567  hours   (273.6 days)

 Removal In Wastewater Treatment:
    Total removal:              32.44  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.05  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       0.202           8.03         1000       
   Water     13.2            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

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