ChemSpider 2D Image | Gamfexine | C17H27N

Gamfexine

  • Molecular FormulaC17H27N
  • Average mass245.403 Da
  • Monoisotopic mass245.214355 Da
  • ChemSpider ID28799

More details:

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

3-Cyclohexyl-N,N-dimethyl-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
3-Cyclohexyl-N,N-dimethyl-3-phenyl-1-propanamine [ACD/IUPAC Name]
3-Cyclohexyl-N,N-diméthyl-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
3-Cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine
3U2V80KPAL
7273-99-6 [RN]
Benzenepropanamine, γ-cyclohexyl-N,N-dimethyl- [ACD/Index Name]
Gamfexine [INN] [USAN] [Wiki]
Gamfexine, (R)-
Gamfexine, (S)-
More...

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

2225 [DBID]
NIH 10438 [DBID]
WIN 1344 [DBID]
3D1ADW989Q [DBID]
917X8HT466 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 334.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 141.6±18.9 °C
Index of Refraction: 1.523
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 7.23
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 15.17
ACD/KOC (pH 7.4): 60.22
Polar Surface Area: 3 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 258.8±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000244  (Modified Grain method)
    Subcooled liquid VP: 0.000602 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):  6.056
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-005  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -3.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6082
   Biowin2 (Non-Linear Model)     :   0.4200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1393
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2469
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 8.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.01 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8630 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.212E+004
      Log Koc:  4.914 

 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 = 3.470 (BCF = 2952)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      189.5  hours   (7.898 days)
    Half-Life from Model Lake :       2199  hours   (91.63 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.43  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0688          2.6          1000       
   Water     7.88            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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