ChemSpider 2D Image | N-(4-Methoxybenzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide | C26H31N3O3

N-(4-Methoxybenzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID12267180

More details:

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

10H-Dibenzo[b,e][1,4]diazepine-10-acetamide, 1,2,3,4,5,11-hexahydro-N-[(4-methoxyphenyl)methyl]-3,3,11-trimethyl-1-oxo- [ACD/Index Name]
N-(4-Methoxybenzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2-(3,3,11-triméthyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazépin-10-yl)acétamide [French] [ACD/IUPAC Name]
906783-62-8 [RN]
N-(4-Methoxy-benzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-dibenzo[b,e][1,4]diazepin-10-yl)-acetamide
N-[(4-methoxyphenyl)methyl]-2-(6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.0±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 124.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 304.53
    ACD/KOC (pH 5.5): 2078.83
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 308.38
    ACD/KOC (pH 7.4): 2105.09
    Polar Surface Area: 71 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 355.0±5.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-014  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.4018
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2671
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8962
 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):  3.21E-009 Pa (2.41E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  934 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8140 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.573 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    :  5.846E+004
      Log Koc:  4.767 

 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 = 2.612 (BCF = 408.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.658E+010  hours   (6.907E+008 days)
    Half-Life from Model Lake : 1.808E+011  hours   (7.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00418         0.886        1000       
   Water     4.85            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  4.51            3.89e+004    0          
     Persistence Time: 6.1e+003 hr

    Click to predict properties on the Chemicalize site


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