ChemSpider 2D Image | Amitriptylinoxide | C20H23NO

Amitriptylinoxide

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID19137

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[3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)propyl]dimethylaminoxid [German] [ACD/IUPAC Name]
[3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)propyl]dimethylamine oxide [ACD/IUPAC Name]
10,11-Dihydro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-D5,g-propylamine N-Oxide
3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine N-Oxide
3926
4317-14-0 [RN]
610-112-7 [EINECS]
Amine oxide, [3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl]dimethyl- [ACD/Index Name]
amitriptilinóxido [Spanish] [INN]
amitriptyline N-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TYR2U59WMA [DBID]
AIDS127707 [DBID]
AIDS-127707 [DBID]
BRN 2385442 [DBID]
NCGC00014514 [DBID]
NCI60_001463 [DBID]
NCIStruc1_001927 [DBID]
NCIStruc2_001301 [DBID]
NSC176555 [DBID]
NSC-176555 [DBID]
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  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1976 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 4317140; Active phase: OV-101; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of antidepressants and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 305, 1984, 309-323.) NIST Spectra nist ri

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 31.66
ACD/KOC (pH 5.5): 398.32
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.84
ACD/KOC (pH 7.4): 450.83
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-015  (Modified Grain method)
    Subcooled liquid VP: 5E-013 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):  25.06
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -15.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7167
   Biowin2 (Non-Linear Model)     :   0.4955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7893
 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):  6.67E-011 Pa (5E-013 mm Hg)
  Log Koa (Koawin est  ): 17.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E+004 
       Octanol/air (Koa) model:  6.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6703 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.204E+005
      Log Koc:  5.858 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+014  hours   (5.854E+012 days)
    Half-Life from Model Lake : 1.533E+015  hours   (6.387E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000211        0.156        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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