ChemSpider 2D Image | N,O-Didesmethylvenlafaxine | C15H23NO2

N,O-Didesmethylvenlafaxine

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID2693701

More details:

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

135308-74-6 [RN]
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [ACD/IUPAC Name]
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol [German] [ACD/IUPAC Name]
4-[1-(1-Hydroxycyclohexyl)-2-(méthylamino)éthyl]phénol [French] [ACD/IUPAC Name]
N,O-Didesmethyl Venlafaxine
N,O-Didesmethylvenlafaxine
Phenol, 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]- [ACD/Index Name]
1189468-67-4 [RN]
4-(1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl)phenol
D,L N,O-Didesmethyl Venlafaxine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DYW3W9739Y [DBID]
UNII:DYW3W9739Y [DBID]
PubChem Substance ID 329825761 [DBID]
  • Miscellaneous

    • Chemical Class:

      A secondary amino compound that is <element>N</element>-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. ChEBI CHEBI:83529
      A secondary amino compound that is N-methylethanamine substituted by a 1-hydroxycyclohexyl and a 4-hydroxyphenyl group at position 1. It is a metabolite of the drug venlafaxine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83529, CHEBI:83529

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

Density: 1.1±0.1 g/cm3
Boiling Point: 404.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 126.9±12.4 °C
Index of Refraction: 1.575
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 221.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  6659
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4012e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   6.14E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.5842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.1550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3569
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3717 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2869
      Log Koc:  3.458 

 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 = 1.231 (BCF = 17.04)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.506E+012  hours   (6.274E+010 days)
    Half-Life from Model Lake : 1.643E+013  hours   (6.844E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       9.48e-009       1.87         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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