ChemSpider 2D Image | 11-(3,4-Dimethoxyphenyl)-3-(2-furyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C28H28N2O5

11-(3,4-Dimethoxyphenyl)-3-(2-furyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC28H28N2O5
  • Average mass472.532 Da
  • Monoisotopic mass472.199829 Da
  • ChemSpider ID2387057

More details:

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

11-(3,4-Dimethoxyphenyl)-3-(2-furyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(3,4-Dimethoxyphenyl)-3-(2-furyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(3,4-Diméthoxyphényl)-3-(2-furyl)-10-propionyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-(3,4-dimethoxyphenyl)-3-(2-furanyl)-2,3,4,5,10,11-hexahydro-10-(1-oxopropyl)- [ACD/Index Name]
11-(3,4-dimethoxyphenyl)-3-(2-furyl)-10-propanoyl-2,3,4-trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
11-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-10-propanoyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
11-(3,4-Dimethoxy-phenyl)-3-furan-2-yl-10-propionyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
312621-96-8 [RN]
6-(3,4-dimethoxyphenyl)-9-(furan-2-yl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

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

A2277/0095928 [DBID]
BAS 01849519 [DBID]
ChemDiv1_003581 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 682.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.3±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 130.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 838.98
    ACD/KOC (pH 5.5): 4309.39
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 839.03
    ACD/KOC (pH 7.4): 4309.65
    Polar Surface Area: 81 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 362.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.459
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -16.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8243
   Biowin2 (Non-Linear Model)     :   0.8460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7522  (months      )
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0638
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5008
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  1.31E+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 = 246.6174 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1.384E+005
      Log Koc:  5.141 

 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 = 1.884 (BCF = 76.62)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+015  hours   (5.051E+013 days)
    Half-Life from Model Lake : 1.322E+016  hours   (5.51E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       4.47e-007       0.239        1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement