ChemSpider 2D Image | 14,14-dimethyl-10-(pyridin-3-yl)-2,7,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one | C19H20N4O

14,14-dimethyl-10-(pyridin-3-yl)-2,7,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID12266361

More details:

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

14,14-dimethyl-10-(pyridin-3-yl)-2,7,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one
7,7-Dimethyl-10-(3-pyridinyl)-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-on [German] [ACD/IUPAC Name]
7,7-Diméthyl-10-(3-pyridinyl)-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazépin-9-one [French] [ACD/IUPAC Name]
76132-30-4 [RN]
9H-pyrido[3,2-b][1,4]benzodiazepin-9-one, 5,6,7,8,10,11-hexahydro-7,7-dimethyl-10-(3-pyridinyl)- [ACD/Index Name]
7,7-dimethyl-10-(3-pyridinyl)-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one [ACD/IUPAC Name]
7,7-dimethyl-10-(3-pyridyl)-6,7,8-trihydro-5H,10H,11H-benzo[2,1-f]pyridino[3,2-b]1,4-diazepin-9-one
7,7-dimethyl-10-(pyridin-3-yl)-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one
7,7-Dimethyl-10-(pyridin-3-yl)-7,8,10,11-tetrahydro-5H-benzo[e]pyrido[2,3-b][1,4]diazepin-9(6H)-one
7,7-dimethyl-10-pyridin-3-yl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 29.59
    ACD/KOC (pH 5.5): 339.70
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.15
    ACD/KOC (pH 7.4): 564.19
    Polar Surface Area: 67 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 251.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.83E-008 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):  2119
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-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)         :  -0.3587
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3500
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1976
 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):  1.18E-005 Pa (8.83E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1126 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.04E+004
      Log Koc:  4.483 

 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 = 1.052 (BCF = 11.27)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.581E+009  hours   (1.909E+008 days)
    Half-Life from Model Lake : 4.997E+010  hours   (2.082E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.17e-005       2.95         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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