ChemSpider 2D Image | carpipramine | C28H38N4O

carpipramine

  • Molecular FormulaC28H38N4O
  • Average mass446.628 Da
  • Monoisotopic mass446.304565 Da
  • ChemSpider ID2482

More details:






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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]- [ACD/Index Name]
[1,4'-Bipiperidine]-4'-carboximidic acid, 1'-[3-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]- [ACD/Index Name]
1'-[3-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)propyl]-[1,4'-bipiperidine]-4'-carboxamide
1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidin-4'-carboximidsäure [German] [ACD/IUPAC Name]
1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)propyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
1'-[3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboximidic acid [ACD/IUPAC Name]
1989
227-700-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0502521 [DBID]
PZ-1511 [DBID]
  • Gas Chromatography
    • Retention Index (Linear):

      3722 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 5942950; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) 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: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 17.51
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 255.69
ACD/KOC (pH 7.4): 982.72
Polar Surface Area: 53 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 390.5±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.004139
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -15.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0547
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2543  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3967
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.2998
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  6.3E+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 = 415.0148 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.556 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.813E+006
      Log Koc:  6.764 

 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 = 3.328 (BCF = 2129)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.638E+013  hours   (3.182E+012 days)
    Half-Life from Model Lake : 8.332E+014  hours   (3.472E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       8.6e-007        0.618        1000       
   Water     2.49            4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  19.9            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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