ChemSpider 2D Image | PD-128763 | C10H11NO

PD-128763

  • Molecular FormulaC10H11NO
  • Average mass161.200 Da
  • Monoisotopic mass161.084061 Da
  • ChemSpider ID130595

More details:






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

1(2H)-Isoquinolinone, 3,4-dihydro-5-methyl- [ACD/Index Name]
129075-56-5 [RN]
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
5-Methyl-3,4-dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
5-Méthyl-3,4-dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
5-Methyl-3,4-dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
5-methyl-3,4-dihydroisoquinolin-1(2H)-one
MFCD00890474 [MDL number]
PD-128763
More...

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

CCRIS 4693 [DBID]
CHEBI:33072 [DBID]
PD 128763 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 413.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 243.5±13.7 °C
Index of Refraction: 1.557
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.22
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.22
Polar Surface Area: 29 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 145.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000189 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):  917.9
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1539.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.529E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9903
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3893
   Biowin6 (MITI Non-Linear Model):   0.3863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6317
 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):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (Koawin est  ): 9.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.000356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  0.0277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9093 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.1
      Log Koc:  2.377 

 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 = 0.983 (BCF = 9.624)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+005  hours   (1.187E+004 days)
    Half-Life from Model Lake : 3.107E+006  hours   (1.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0228          15.2         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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