ChemSpider 2D Image | Lofepramine | C26H27ClN2O

Lofepramine

  • Molecular FormulaC26H27ClN2O
  • Average mass418.958 Da
  • Monoisotopic mass418.181183 Da
  • ChemSpider ID3810

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

1-(4-Chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)propyl](méthyl)amino}éthanone [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanon [German] [ACD/IUPAC Name]
23047-25-8 [RN]
245-396-8 [EINECS]
2909
4'-Chloro-2-[[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]methylamino]acetophenone
Ethanone, 1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)-
Ethanone, 1-(4-chlorophenyl)-2-[[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]methylamino]- [ACD/Index Name]
Lofepramina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OCA4JT7PAW [DBID]
DB 2182 [DBID]
HSDB 7184 [DBID]
Leo 640 [DBID]
UNII:OCA4JT7PAW [DBID]
UNII-OCA4JT7PAW [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Drug Status:

      USAN, INN, BAN, JAN Microsource [01505612]
    • Compound Source:

      synthetic; WHR-2908 Microsource [01505612]
    • Bio Activity:

      5-HT and noradrenalin re-uptake inhibitor (SNRI) Tocris Bioscience 2545
      5-HT Transporters Tocris Bioscience 2545
      Neurotransmitter Transporters Tocris Bioscience 2545
      Serotonin and noradrenalin re-uptake inhibitor (SNRI) that is metabolized to desipramine. Produces inhibition of liver tryptophan pyrollase activity in vitro and displays antidepressant properties in vivo. Tocris Bioscience 2545
      Serotonin and noradrenalin re-uptake inhibitor (SNRI) that is metabolized to desipramine. Produces inhibition of liver tryptophan pyrollase activity in vitro and displays antidepressant properties in vivo. Tocris Bioscience 2545
      Transporters Tocris Bioscience 2545
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 3022.45
ACD/KOC (pH 5.5): 5430.59
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 29927.70
ACD/KOC (pH 7.4): 53772.69
Polar Surface Area: 24 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 357.1±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    MP  (exp database):  105 deg C
    Subcooled liquid VP: 8.96E-009 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):  0.001173
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.956E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -9.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0713
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3849  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3426  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3948
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4721
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  5.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.8582 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.768 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.455E+005
      Log Koc:  5.872 

 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 = 3.619 (BCF = 4158)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.022E+007  hours   (2.509E+006 days)
    Half-Life from Model Lake :  6.57E+008  hours   (2.737E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000139        0.859        1000       
   Water     0.633           4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

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