ChemSpider 2D Image | noxiptiline | C19H22N2O

noxiptiline

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID19832

More details:






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

10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-one O-(2-(dimethylamino)ethyl)oxime
10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-on-O-(2-(dimethylamino)ethyl)oxim
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one O-[2-(Dimethylamino)ethyl]oxime
2-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidenamino)oxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylideneamino)oxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidèneamino)oxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-[[(10,11-Dihydro-5H-dibenz[a,d]cyclohepten-5-ylidene)amino]oxy]-N,N-dimethylethylamine
2505
3362-45-6 [RN]
5-(2-Dimethylaminoethyloximino)-5H-dibenzo[a,d]cyclohepta-1,4-diene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAY 1521 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2449 (estimated with error: 89) NIST Spectra mainlib_120866
    • Retention Index (Normal Alkane):

      2267 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 3362456; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      2269 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 3362456; 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
      2265 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 3362456; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2268 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3362456; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2281.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 3362456; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.1±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 90.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 47.03
ACD/KOC (pH 7.4): 184.73
Polar Surface Area: 25 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 273.2±7.0 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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-007  (Modified Grain method)
    BP  (exp database):  162 @ 0.05 mm Hg deg C
    Subcooled liquid VP: 1.08E-005 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):  0.2228
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -6.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5115
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1441  (months      )
   Biowin4 (Primary Survey Model) :   2.9979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1945
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3530
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3430 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.309E+005
      Log Koc:  5.969 

 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 = 2.603 (BCF = 401.3)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.082E+005  hours   (1.284E+004 days)
    Half-Life from Model Lake : 3.362E+006  hours   (1.401E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0131          2.75         1000       
   Water     8.9             1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  5.37            1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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