ChemSpider 2D Image | 3,3-Dimethyl-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 | C25H24N2O3

3,3-Dimethyl-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 FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID2153403

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-3,3-dimethyl-11-(6-methyl-4-oxo-4H-1-benzopyran-3-yl)- [ACD/Index Name]
3,3-Dimethyl-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]
3,3-Dimethyl-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]
3,3-Diméthyl-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-(3,3-dimethyl-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-11-yl))-6-methylchromen-4-one
3,3-Dimethyl-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
309719-72-0 [RN]
9,9-dimethyl-6-(6-methyl-4-oxochromen-3-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
MFCD01814396

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

A2203/0092736 [DBID]
AG-205/13359055 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.96
ACD/KOC (pH 5.5): 4067.74
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 802.17
ACD/KOC (pH 7.4): 4172.87
Polar Surface Area: 67 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 306.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-012  (Modified Grain method)
    Subcooled liquid VP: 4.5E-010 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):  0.5066
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058858 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-012 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)         :   0.1057
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1385
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1326
 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):  6E-008 Pa (4.5E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2559 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  1.187E+004
      Log Koc:  4.074 

 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 = 1.867 (BCF = 73.58)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.122E+008  hours   (2.551E+007 days)
    Half-Life from Model Lake : 6.678E+009  hours   (2.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00427         0.787        1000       
   Water     4.87            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  6.1             3.89e+004    0          
     Persistence Time: 5.94e+003 hr




                    

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