ChemSpider 2D Image | N-Demethyl Trimipramine | C19H24N2

N-Demethyl Trimipramine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID141149

More details:






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

2293-21-2 [RN]
3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,2-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,2-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-N,2-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
5H-Dibenz(b,f)azepine-5-propanamine, 10,11-dihydro-N,β-dimethyl-
5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N,β-dimethyl- [ACD/Index Name]
N-Demethyl Trimipramine
N-DESMETHYLTRIMIPRAMINE
N-DESMETHYLTRIMIPRAMINE, (R)-
N-DESMETHYLTRIMIPRAMINE, (S)-
More...

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

I453QU04O6 [DBID]
UNII:I453QU04O6 [DBID]
498FXE07AS [DBID]
5YJC72212C [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2378 (estimated with error: 83) NIST Spectra mainlib_298652
    • Retention Index (Normal Alkane):

      2227.1 (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: 2293212; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 415.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 155.3±19.4 °C
Index of Refraction: 1.568
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 6.20
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 15.16
Polar Surface Area: 15 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 271.2±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.4429
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.747E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -6.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.2825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3415
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.0328 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.461 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.836E+004
      Log Koc:  4.946 

 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 = 3.316 (BCF = 2070)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+005  hours   (6686 days)
    Half-Life from Model Lake : 1.751E+006  hours   (7.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00975         0.882        1000       
   Water     6.47            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  31.6            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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