Found 1 result

Search term: MF = 'C_{28}H_{39}N_{4}O'
ChemSpider 2D Image | 1-{4-Carbamoyl-1-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-4-piperidinyl}piperidinium | C28H39N4O

1-{4-Carbamoyl-1-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-4-piperidinyl}piperidinium

  • Molecular FormulaC28H39N4O
  • Average mass447.635 Da
  • Monoisotopic mass447.311829 Da
  • ChemSpider ID21234144

  • Charge - Charge

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]-, conjugate monoacid [ACD/Index Name]
1-{4-Carbamoyl-1-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-4-piperidinyl}piperidinium [ACD/IUPAC Name]
1-{4-Carbamoyl-1-[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]-4-piperidinyl}piperidinium [German] [ACD/IUPAC Name]
1-{4-Carbamoyl-1-[3-(10,11-dihydro-5H-dibenzo[b,f]azépin-5-yl)propyl]-4-pipéridinyl}pipéridinium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 603.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 10.79
Polar Surface Area: 55 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.00115
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.729E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -15.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1555
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0488  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5234
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7319
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 21.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  5.87E+008 
   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 = 407.0201 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.921 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    :  1.138E+006
      Log Koc:  6.056 

 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 = 3.829 (BCF = 6752)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+014  hours   (6.644E+012 days)
    Half-Life from Model Lake : 1.739E+015  hours   (7.248E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       6.93e-005       0.631        1000       
   Water     1.36            4.32e+003    1000       
   Soil      62.4            8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

Click to predict properties on the Chemicalize site


Advertisement