ChemSpider 2D Image | 1-(3-Fluorophenyl)cyclohexanamine | C12H16FN

1-(3-Fluorophenyl)cyclohexanamine

  • Molecular FormulaC12H16FN
  • Average mass193.260 Da
  • Monoisotopic mass193.126678 Da
  • ChemSpider ID2300105

More details:






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

1-(3-Fluorophenyl)cyclohexanamine [ACD/IUPAC Name]
1-(3-Fluorophényl)cyclohexanamine [French] [ACD/IUPAC Name]
1-(3-Fluorphenyl)cyclohexanamin [German] [ACD/IUPAC Name]
Cyclohexanamine, 1-(3-fluorophenyl)- [ACD/Index Name]
[125827-86-3]
1-(3-fluorophenyl)cyclohexan-1-amine
1-(3-Fluorophenyl)cyclohexanamide
1-(3-fluorophenyl)cyclohexylamine
125827-86-3 [RN]
3-F-Pca
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 277.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 132.9±13.3 °C
Index of Refraction: 1.527
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 14.81
Polar Surface Area: 26 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 180.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00392  (Modified Grain method)
    Subcooled liquid VP: 0.00924 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):  492.9
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  974.87 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 :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1846
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3026
 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):  1.23 Pa (0.00924 mm Hg)
  Log Koa (Koawin est  ): 7.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-006 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4462 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2329
      Log Koc:  3.367 

 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 = 1.996 (BCF = 99.15)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      627.5  hours   (26.15 days)
    Half-Life from Model Lake :       6962  hours   (290.1 days)

 Removal In Wastewater Treatment:
    Total removal:              13.09  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.84  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           7.68         1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.61e+003 hr




                    

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