ChemSpider 2D Image | 1'-[3-(2-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboxamide | C28H38N4O2

1'-[3-(2-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboxamide

  • Molecular FormulaC28H38N4O2
  • Average mass462.627 Da
  • Monoisotopic mass462.299469 Da
  • ChemSpider ID112612

More details:

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

[1,4'-Bipiperidine]-4'-carboxamide, 1'-[3-(10,11-dihydro-2-hydroxy-5H-dibenz[b,f]azepin-5-yl)propyl]- [ACD/Index Name]
1'-[3-(2-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidin-4'-carboxamid [German] [ACD/IUPAC Name]
1'-[3-(2-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-1,4'-bipiperidine-4'-carboxamide [ACD/IUPAC Name]
1'-[3-(2-Hydroxy-10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)propyl]-1,4'-bipipéridine-4'-carboxamide [French] [ACD/IUPAC Name]
2-Hydroxycarpipramine
97716-11-5 [RN]

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

RP 46238 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 694.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 373.7±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 7.02
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 71.01
ACD/KOC (pH 7.4): 396.77
Polar Surface Area: 73 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 388.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-016  (Modified Grain method)
    Subcooled liquid VP: 3.11E-013 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):  0.01681
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -19.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1629
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0527  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2709  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3883
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.1236
 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):  4.15E-011 Pa (3.11E-013 mm Hg)
  Log Koa (Koawin est  ): 23.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+004 
       Octanol/air (Koa) model:  8.97E+010 
   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 = 415.1548 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.550 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.414E+006
      Log Koc:  6.974 

 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 = 2.688 (BCF = 487.6)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.496E+017  hours   (3.123E+016 days)
    Half-Life from Model Lake : 8.177E+018  hours   (3.407E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.55e-008       0.618        1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement