Found 1321 results

Search term: MF = 'C_{30}H_{26}N_{2}O_{4}'
ChemSpider 2D Image | 3-(4-Methoxyphenyl)-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H26N2O4

3-(4-Methoxyphenyl)-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC30H26N2O4
  • Average mass478.538 Da
  • Monoisotopic mass478.189270 Da
  • ChemSpider ID2158786

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-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)- [ACD/Index Name]
3-(4-Methoxyphenyl)-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-11-(6-méthyl-4-oxo-4H-chromén-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3-(4-Methoxy-phenyl)-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
3-[3-(4-methoxyphenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-11-yl)]-6-methylchromen-4-one
312696-45-0 [RN]
6072-66-8 [RN]
9-(4-methoxyphenyl)-6-(6-methyl-4-oxochromen-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
AC1MEUUH

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

A2438/0103322 [DBID]
BAS 02170146 [DBID]
BIM-0002262.P001 [DBID]
CBMicro_002245 [DBID]
ChemDiv1_003973 [DBID]
EU-0005215 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 693.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.2±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 135.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2691.79
    ACD/KOC (pH 5.5): 9877.08
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2739.36
    ACD/KOC (pH 7.4): 10051.65
    Polar Surface Area: 77 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 64.3±5.0 dyne/cm
    Molar Volume: 354.6±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-015  (Modified Grain method)
    Subcooled liquid VP: 1.88E-012 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):  0.0311
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0038
 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):  2.51E-010 Pa (1.88E-012 mm Hg)
  Log Koa (Koawin est  ): 22.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  1.07E+010 
   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 = 239.9345 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.081249 E-17 cm3/molecule-sec
      Half-Life =     0.088 Days (at 7E11 mol/cm3)
      Half-Life =      2.103 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    :  1.343E+005
      Log Koc:  5.128 

 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 = 2.517 (BCF = 328.7)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+016  hours   (5.131E+014 days)
    Half-Life from Model Lake : 1.343E+017  hours   (5.598E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       1.37e-007       0.709        1000       
   Water     2.41            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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