ChemSpider 2D Image | clocapramine | C28H37ClN4O

clocapramine

  • Molecular FormulaC28H37ClN4O
  • Average mass481.073 Da
  • Monoisotopic mass480.265594 Da
  • ChemSpider ID2691

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[1,4'-Bipiperidine]-4'-carboxamide, 1'-[3-(3-chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]- [ACD/Index Name]
1'-[3-(3-Chlor-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl][1,4'-bipiperidine]-4'-carboxamide
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[3-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)propyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
3272
3-Chloro-5-[3-(4-piperidino-4-carbamoylpiperidino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine
3-chlorocarpipramine
47739-98-0 [RN]
CCP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6EEL1GB72K [DBID]
UNII:6EEL1GB72K [DBID]
UNII-6EEL1GB72K [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 12.34
ACD/KOC (pH 5.5): 36.15
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 700.97
ACD/KOC (pH 7.4): 2053.96
Polar Surface Area: 53 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 402.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.87E-011 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):  0.02025
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.028 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 :   9.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -14.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1725  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4370
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.1515
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 19.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  1.93E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.6548 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.113 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.291E+006
      Log Koc:  6.633 

 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 = 3.510 (BCF = 3237)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+013  hours   (5.829E+011 days)
    Half-Life from Model Lake : 1.526E+014  hours   (6.359E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       1.02e-005       0.806        1000       
   Water     2.03            4.32e+003    1000       
   Soil      71.6            8.64e+003    1000       
   Sediment  26.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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