ChemSpider 2D Image | 10-(2-Furyl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one | C18H19N3O2

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

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID12266344

More details:






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

10-(2-Furyl)-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-(2-Furyl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one [ACD/IUPAC Name]
10-(2-Furyl)-7,7-diméthyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazépin-9-one [French] [ACD/IUPAC Name]
10-(furan-2-yl)-14,14-dimethyl-2,7,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7-tetraen-12-one
851264-58-9 [RN]
9H-pyrido[3,2-b][1,4]benzodiazepin-9-one, 10-(2-furanyl)-5,6,7,8,10,11-hexahydro-7,7-dimethyl- [ACD/Index Name]
10-(2-furyl)-7,7-dimethyl-6,7,8-trihydro-5H,10H,11H-benzo[2,1-f]pyridino[3,2-b]1,4-diazepin-9-one
10-(furan-2-yl)-7,7-dimethyl-5,6,7,8,10,11-hexahydro-9H-pyrido[3,2-b][1,4]benzodiazepin-9-one
10-(Furan-2-yl)-7,7-dimethyl-7,8,10,11-tetrahydro-5H-benzo[e]pyrido[2,3-b][1,4]diazepin-9(6H)-one
10-Furan-2-yl-7,7-dimethyl-5,6,7,8,10,11-hexahydro-benzo[e]pyrido[2,3-b][1,4]diazepin-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: 502.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.9±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 86.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 56.34
    ACD/KOC (pH 5.5): 538.65
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.46
    ACD/KOC (pH 7.4): 893.59
    Polar Surface Area: 67 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 240.8±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) =  2.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  454.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
        Subcooled liquid VP: 3.85E-007 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):  41.17
           log Kow used: 2.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1473.9 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]:  6.872E-011 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)         :  -0.1989
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7968  (months      )
       Biowin4 (Primary Survey Model) :   2.9902  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2919
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7433
     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):  5.13E-005 Pa (3.85E-007 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0584 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.679 
           Mackay model           :  0.824 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 182.3196 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.704 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.648E+004
          Log Koc:  4.217 
    
     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 = 1.482 (BCF = 30.32)
           log Kow used: 2.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.87E-011 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 1.499E+007  hours   (6.244E+005 days)
        Half-Life from Model Lake : 1.635E+008  hours   (6.812E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.48  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.37  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       0.00138         1.41         1000       
       Water     11.8            1.44e+003    1000       
       Soil      88              2.88e+003    1000       
       Sediment  0.201           1.3e+004     0          
         Persistence Time: 2.54e+003 hr
    
    
    
    
                        

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