ChemSpider 2D Image | Venlafaxine | C17H27NO2

Venlafaxine

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID5454

More details:

Featured data source
The Merck Index Online

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

Venlafaxine [INN] [Wiki]
(±)-1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
(±)-1-[α-[(Dimethylamino)methyl]-p-methoxybenzyl]cyclohexanol
1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol [ACD/IUPAC Name]
1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol [German] [ACD/IUPAC Name]
1-[2-(Diméthylamino)-1-(4-méthoxyphényl)éthyl]cyclohexanol [French] [ACD/IUPAC Name]
93413-69-5 [RN]
Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
DL-Venlafaxine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6358 [DBID]
C07187 [DBID]
CHEBI:9943 [DBID]
DivK1c_006938 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
KBio1_001882 [DBID]
KBio2_002151 [DBID]
KBio2_004719 [DBID]
KBio2_007287 [DBID]
KBio3_001877 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Drug; Food Toxin; Analgesic; Antidepressant; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent Toxin, Toxin-Target Database T3D2736

    • Safety:

      N06AX16 Wikidata Q898407

    • Chemical Class:

      A tertiary amino compound that is <element>N</element>,<element>N</element>-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. ChEBI CHEBI:9943
      A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9943, CHEBI:9943

    • Bio Activity:

      Neuronal Signaling MedChem Express HY-B0196
      Neuronal Signaling; MedChem Express HY-B0196
      SSRIs MedChem Express HY-B0196
      Venlafaxine is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class. MedChem Express
      Venlafaxine is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class.; Target: SNRI; Venlafaxine is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class. MedChem Express HY-B0196
      Venlafaxine is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class.;Target: SNRIVenlafaxine is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class. First introduced by Wyeth in 1993, now marketed by Pfizer, it is licensed for the treatment of major depressive disorder (MDD), as a treatment for generalized anxiety disorder, and comorbid indications in certain anxiety disorders with depression. In 2007, venlafaxine was the sixth most commonly prescribed antidepressant on the U.S. retail market, with 17.2 million prescriptions.Venlafaxine is a bicyclic antidepressant, and usually categorized as a serotonin-norepinephrine reuptake inhibitor (SNRI), but it has been referred to as a serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI). It works by blocking the transporter reuptake proteins for key neurotransmitters affecting mood, thereby leaving more active neurotransmitters in the synapse. The neurotransmitters aff MedChem Express HY-B0196
  • Gas Chromatography

    • Retention Index (Kovats):

      2076 (estimated with error: 89) NIST Spectra mainlib_247381, replib_250671, replib_281174, replib_335266

    • Retention Index (Normal Alkane):

      2080.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 93413446; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      2056.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 93413446; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 194.2±23.7 °C
Index of Refraction: 1.544
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 23.60
Polar Surface Area: 33 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 261.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  266.7
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1422.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9862  (months      )
   Biowin4 (Primary Survey Model) :   3.0147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.1009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6709
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0983 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1464
      Log Koc:  3.166 

 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 = 1.826 (BCF = 67)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.398E+007  hours   (1.416E+006 days)
    Half-Life from Model Lake : 3.707E+008  hours   (1.544E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000201        2            1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.481           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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