ChemSpider 2D Image | Desmethylnortriptyline | C18H19N

Desmethylnortriptyline

  • Molecular FormulaC18H19N
  • Average mass249.350 Da
  • Monoisotopic mass249.151749 Da
  • ChemSpider ID141248

More details:






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

1-propanamine, 3-(10,11-dihydro-5h-dibenzo(a,d)cyclohepten-5-ylidene)-
1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)- [ACD/Index Name]
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)-1-propanamin [German] [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-propanamine [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidène)-1-propanamine [French] [ACD/IUPAC Name]
4444-42-2 [RN]
Desmethylnortriptyline
1-Propanamine,3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)propan-1-amine
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)propan-1-amine(WXG02098)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2189.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 160 C; End T: 260 C; CAS no: 4444422; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.27 um; Data type: Normal alkane RI; Authors: Reymond, Ph.; Amey, M.; Souche A.; Lambert, S.; Konrat, H.; Eap, C.B.; Bauman, P., Determination of plasma levels of citalopram and its demethylated and deaminated metabolites by gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 616, 1993, 221-228.) 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: 399.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 191.8±14.3 °C
Index of Refraction: 1.664
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 5.55
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 12.52
ACD/KOC (pH 7.4): 55.76
Polar Surface Area: 26 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  4.242
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8920
   Biowin2 (Non-Linear Model)     :   0.8497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0630
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0152
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 10.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.1407 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 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): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.136E+005
      Log Koc:  5.496 

 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 = 2.589 (BCF = 388.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+004  hours   (2713 days)
    Half-Life from Model Lake : 7.104E+005  hours   (2.96E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00618         0.155        1000       
   Water     16              900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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