ChemSpider 2D Image | TRIDESMETHYLVENLAFAXINE | C14H21NO2

TRIDESMETHYLVENLAFAXINE

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID8035200

More details:

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

149289-29-2 [RN]
4-[2-Amino-1-(1-hydroxycyclohexyl)ethyl]phenol [ACD/IUPAC Name]
4-[2-Amino-1-(1-hydroxycyclohexyl)ethyl]phenol [German] [ACD/IUPAC Name]
4-[2-Amino-1-(1-hydroxycyclohexyl)éthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]- [ACD/Index Name]
TRIDESMETHYLVENLAFAXINE
1-[2-amino-1-(4-hydroxyphenyl)ethyl]cyclohexanol
4-(2-Amino-1-(1-hydroxycyclohexyl)ethyl)phenol
D,L-N,N-DIDESMETHYL-O-DESMETHYL VENLAFAXINE
N,N,O-Tridesmethylvenlafaxine

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

L00G2AX0BL [DBID]
UNII:L00G2AX0BL [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 198.8±21.8 °C
    Index of Refraction: 1.601
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -1.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 199.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1.987e+004
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2096e+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 :   7.46E-015  atm-m3/mole
   Group Method:   2.45E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7759
   Biowin2 (Non-Linear Model)     :   0.6317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.2125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2773
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  88.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1069 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2070
      Log Koc:  3.316 

 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 = 0.873 (BCF = 7.458)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.666E+012  hours   (1.527E+011 days)
    Half-Life from Model Lake : 3.999E+013  hours   (1.666E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       4.04e-009       2.73         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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