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Search term: C18H22N2 (Found by synonym)

ChemSpider 2D Image | Desmethylclomipramine | C18H21ClN2

Desmethylclomipramine

  • Molecular FormulaC18H21ClN2
  • Average mass300.826 Da
  • Monoisotopic mass300.139313 Da
  • ChemSpider ID540947

More details:






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

3-(3-Chlor-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
303-48-0 [RN]
3-Chloro-10,11-dihydro-N-methyl-5H-dibenz(b,f)azepine-5-propanamine
5H-Dibenz(b,f)azepine-5-propanamine, 3-chloro-10,11-dihydro-N-methyl-
5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N-methyl- [ACD/Index Name]
Desmethylclomipramine
(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine
(3-{14-chloro-2-azatricyclo[9.4.0.0³,â¸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01DN47PPQG [DBID]
UNII:01DN47PPQG [DBID]
UNII-01DN47PPQG [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2523 (estimated with error: 89) NIST Spectra mainlib_247333, replib_247502, replib_246783
    • Retention Index (Normal Alkane):

      2456.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 303480; Active phase: SE-30; Data type: Normal alkane RI; Authors: Rovei, V.; Sanjuan, M.; Hrdina, P.D., Analysis of Tricyclic Antidepressant Drugs by Gas Chromatography Using Nitrogen-Selective Detection with Packed and Capillary Columns, J. Chromatogr., 182, 1980, 349-357.) NIST Spectra nist ri
      2449.7 (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: 303480; 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
      2451.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 303480; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) 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: 439.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.6±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 2.73
ACD/KOC (pH 5.5): 9.44
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 6.95
ACD/KOC (pH 7.4): 24.05
Polar Surface Area: 15 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 266.2±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  6.207
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.206 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0560  (months      )
   Biowin4 (Primary Survey Model) :   2.9998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0692
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9218
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9836 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.027E+004
      Log Koc:  4.605 

 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 = 3.176 (BCF = 1501)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+004  hours   (1621 days)
    Half-Life from Model Lake : 4.246E+005  hours   (1.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0223          1.33         1000       
   Water     8.18            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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