ChemSpider 2D Image | N-DESMETHYLVENLAFAXINE | C16H25NO2

N-DESMETHYLVENLAFAXINE

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID2741972

More details:






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

1-[1-(4-Methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol [ACD/IUPAC Name]
1-[1-(4-Methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol [German] [ACD/IUPAC Name]
1-[1-(4-Méthoxyphényl)-2-(méthylamino)éthyl]cyclohexanol [French] [ACD/IUPAC Name]
149289-30-5 [RN]
Cyclohexanol, 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]- [ACD/Index Name]
N-DESMETHYLVENLAFAXINE
N-DESMETHYLVENLAFAXINE, (R)-
N-DESMETHYLVENLAFAXINE, (S)-
[149289-30-5]
1-(1-(4-Methoxyphenyl)-2-(methylamino)ethyl)cyclohexanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19V5EX4E8B [DBID]
UNII:19V5EX4E8B [DBID]
0377415922 [DBID]
4UW0AD6MKT [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 193.4±22.3 °C
Index of Refraction: 1.544
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 41 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 246.8±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  485.2
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4198.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-012  atm-m3/mole
   Group Method:   4.06E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.8147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3391
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8335 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1261
      Log Koc:  3.101 

 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 = 1.663 (BCF = 46.07)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.34E+008  hours   (9.751E+006 days)
    Half-Life from Model Lake : 2.553E+009  hours   (1.064E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.33e-005       2.07         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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