ChemSpider 2D Image | N-[5-(N,N-Diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-2-propylpentanamide | C28H39N3O2

N-[5-(N,N-Diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-2-propylpentanamide

  • Molecular FormulaC28H39N3O2
  • Average mass449.628 Da
  • Monoisotopic mass449.304230 Da
  • ChemSpider ID960539

More details:

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

N-[5-(N,N-Diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-2-propylpentanamid [German] [ACD/IUPAC Name]
N-[5-(N,N-Diethylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-2-propylpentanamide [ACD/IUPAC Name]
N-[5-(N,N-Diéthylglycyl)-10,11-dihydro-5H-dibenzo[b,f]azépin-3-yl]-2-propylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[5-[2-(diethylamino)acetyl]-10,11-dihydro-5H-dibenz[b,f]azepin-3-yl]-2-propyl- [ACD/Index Name]
332873-94-6 [RN]
N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-2-propylpentanamide
N-[11-[2-(DIETHYLAMINO)ACETYL]-5,6-DIHYDROBENZO[B][1]BENZAZEPIN-9-YL]-2-PROPYLPENTANAMIDE

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

BAS 01947516 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 652.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.4±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 135.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 41.62
    ACD/KOC (pH 5.5): 100.67
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 2117.80
    ACD/KOC (pH 7.4): 5121.97
    Polar Surface Area: 53 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 411.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.04373
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.5892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7675  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1448
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5208
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 14.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  86.3 
   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 = 256.9908 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.966 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 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    :  7.968E+005
      Log Koc:  5.901 

 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 = 3.389 (BCF = 2447)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.743E+007  hours   (3.643E+006 days)
    Half-Life from Model Lake : 9.538E+008  hours   (3.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.016           0.933        1000       
   Water     6.63            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  39              1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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