ChemSpider 2D Image | 10-(1H-Indol-3-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one | C22H22N4O

10-(1H-Indol-3-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID3859514

More details:

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

10-(1H-Indol-3-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-on [German] [ACD/IUPAC Name]
10-(1H-Indol-3-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one [ACD/IUPAC Name]
10-(1H-Indol-3-yl)-7,7-diméthyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazépin-9-one [French] [ACD/IUPAC Name]
9H-Pyrido[3,2-b][1,4]benzodiazepin-9-one, 5,6,7,8,10,11-hexahydro-10-(1H-indol-3-yl)-7,7-dimethyl- [ACD/Index Name]
10-(1H-indol-3-yl)-14,14-dimethyl-2,7,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one
10-(1H-Indol-3-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-benzo[e]pyrido[2,3-b][1,4]diazepin-9-one
10-indol-3-yl-7,7-dimethyl-6,7,8-trihydro-5H,10H,11H-benzo[2,1-f]pyridino[3,2-b]1,4-diazepin-9-one
2,10,12-triaza-9-indol-3-yl-5,5-dimethyltricyclo[9.4.0.0<3,8>]pentadeca-1(15),3(8),11(12),13-tetraen-7-one
6-(1H-indol-3-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-pyrido[3,2-b][1,4]benzodiazepin-7-one
909370-86-1 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.4±31.5 °C
    Index of Refraction: 1.703
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 176.35
    ACD/KOC (pH 5.5): 1174.18
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 332.92
    ACD/KOC (pH 7.4): 2216.58
    Polar Surface Area: 70 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 66.7±5.0 dyne/cm
    Molar Volume: 271.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  7.716
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.26 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]:  2.800E-013 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)         :  -0.2223
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6884  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4215
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9341
 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):  1.27E-007 Pa (9.5E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       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 = 293.0487 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.279 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
   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    :  1.869E+005
      Log Koc:  5.272 

 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 = 1.873 (BCF = 74.62)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.959E+009  hours   (1.65E+008 days)
    Half-Life from Model Lake : 4.319E+010  hours   (1.8E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000711        0.709        1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.383           3.89e+004    0          
     Persistence Time: 6.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement