ChemSpider 2D Image | (7E)-7-Benzylidene-6-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione | C24H17N3O2

(7E)-7-Benzylidene-6-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

  • Molecular FormulaC24H17N3O2
  • Average mass379.411 Da
  • Monoisotopic mass379.132080 Da
  • ChemSpider ID4947496

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-7-Benzyliden-6-methyl-6,7-dihydrochinazolino[3,2-a][1,4]benzodiazepin-5,13-dion [German] [ACD/IUPAC Name]
(7E)-7-Benzylidene-6-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione [ACD/IUPAC Name]
(7E)-7-Benzylidène-6-méthyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazépine-5,13-dione [French] [ACD/IUPAC Name]
Quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione, 6,7-dihydro-6-methyl-7-(phenylmethylene)-, (7E)- [ACD/Index Name]
157047-97-7 [RN]
Benzomalvin B
QUINAZOLINO[3,2-A][1,4]BENZODIAZEPINE-5,13- DIONE,6,7-DIHYDRO-6-METHYL-7-(BENZYLENE)-,(7E)-REL-(+)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.79
ACD/KOC (pH 5.5): 1908.00
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.79
ACD/KOC (pH 7.4): 1908.00
Polar Surface Area: 53 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 296.1±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  18.23
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1153
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4752
 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):  9.63E-009 Pa (7.22E-011 mm Hg)
  Log Koa (Koawin est  ): 13.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9685 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3.948E+004
      Log Koc:  4.596 

 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 = 1.421 (BCF = 26.35)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+009  hours   (1.972E+008 days)
    Half-Life from Model Lake : 5.162E+010  hours   (2.151E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0294          2.53         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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