ChemSpider 2D Image | molledihydroisoquinolone | C9H9NO

molledihydroisoquinolone

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID132998

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

1(2H)-Isoquinolinone, 3,4-dihydro- [ACD/Index Name]
1196-38-9 [RN]
3,4-Dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
3,4-Dihydro-2H-isoquinolin-1-one
3,4-Dihydroisoquinolin-1(2H)-one
molledihydroisoquinolone
??? 1(2h)-isoquinolinone, 3,4-dihydro-
??3,4-dihydro-2h-isoquinolin-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC05603571 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 226.5±7.3 °C
    Index of Refraction: 1.564
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.72
    ACD/KOC (pH 5.5): 89.06
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 89.06
    Polar Surface Area: 29 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 128.8±3.0 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) =  1.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  112.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000365 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):  3110
           log Kow used: 1.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4710.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.37E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.113E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.64  (KowWin est)
      Log Kaw used:  -7.014  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.654
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9423
       Biowin2 (Non-Linear Model)     :   0.9850
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7449  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7723  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3978
       Biowin6 (MITI Non-Linear Model):   0.4391
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3553
     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):  0.0487 Pa (0.000365 mm Hg)
      Log Koa (Koawin est  ): 8.654
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.16E-005 
           Octanol/air (Koa) model:  0.000111 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00222 
           Mackay model           :  0.00491 
           Octanol/air (Koa) model:  0.00878 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.7757 E-12 cm3/molecule-sec
          Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.136 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  144
          Log Koc:  2.158 
    
     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 = 0.562 (BCF = 3.647)
           log Kow used: 1.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.997E+005  hours   (1.249E+004 days)
        Half-Life from Model Lake :  3.27E+006  hours   (1.362E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       0.0253          16.3         1000       
       Water     30.4            900          1000       
       Soil      69.5            1.8e+003     1000       
       Sediment  0.0838          8.1e+003     0          
         Persistence Time: 1.22e+003 hr
    
    
    
    
                        

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