ChemSpider 2D Image | 3-(4-Methoxyphenyl)-11-(5-methyl-2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H24N2O3

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

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID2166174

More details:

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3-(4-methoxyphenyl)-11-(5-methyl-2-furanyl)- [ACD/Index Name]
3-(4-Methoxyphenyl)-11-(5-methyl-2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-11-(5-methyl-2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-11-(5-méthyl-2-furyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
297159-61-6 [RN]
3-(4-methoxyphenyl)-11-(5-methyl(2-furyl))-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
3-(4-methoxyphenyl)-11-(5-methylfuran-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3-(4-Methoxy-phenyl)-11-(5-methyl-furan-2-yl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
9-(4-methoxyphenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
9-(4-METHOXYPHENYL)-6-(5-METHYLFURAN-2-YL)-5,6,8,9,10,11-HEXAHYDROBENZO[C][1,5]BENZODIAZEPIN-7-ONE

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

A2358/0099591 [DBID]
AG-690/40721882 [DBID]
BAS 04377805 [DBID]
BIM-0047863.P001 [DBID]
CBMicro_047865 [DBID]
EU-0007305 [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: 592.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.1±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 114.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 739.40
    ACD/KOC (pH 5.5): 3881.22
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 776.86
    ACD/KOC (pH 7.4): 4077.83
    Polar Surface Area: 64 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 312.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-009 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):  0.3679
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039082 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-011 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)         :   0.3375
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8140  (months      )
   Biowin4 (Primary Survey Model) :   2.9710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3377
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6274
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.7242 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.581 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.02E+005
      Log Koc:  5.480 

 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 = 2.832 (BCF = 679.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.152E+008  hours   (4.801E+006 days)
    Half-Life from Model Lake : 1.257E+009  hours   (5.237E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0126          0.716        1000       
   Water     10.2            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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