ChemSpider 2D Image | 3,3-Dimethyl-3,4-dihydro-1(2H)-isoquinolinone | C11H13NO

3,3-Dimethyl-3,4-dihydro-1(2H)-isoquinolinone

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID572197

More details:

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

1(2H)-Isoquinolinone, 3,4-dihydro-3,3-dimethyl- [ACD/Index Name]
26278-65-9 [RN]
3,3-Dimethyl-3,4-dihydro-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
3,3-Diméthyl-3,4-dihydro-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
3,3-Dimethyl-3,4-dihydro-1(2H)-isoquinolinone [ACD/IUPAC Name]
3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-one
2H-Isoquinolin-1-one, 3,3-dimethyl-3,4-dihydro-
3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-one
3,3-dimethyl-2,3,4-trihydroisoquinolin-1-one
3,3-dimethyl-2,4-dihydroisoquinolin-1-one
More...

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

A3373/0143202 [DBID]
MLS000079706 [DBID]
SMR000037033 [DBID]
ZINC04338882 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 365.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 215.7±7.3 °C
Index of Refraction: 1.525
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.11
ACD/KOC (pH 5.5): 349.68
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.11
ACD/KOC (pH 7.4): 349.68
Polar Surface Area: 29 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 167.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  417.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -6.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.8875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.2987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7287
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 9.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.000466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4001 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.2
      Log Koc:  2.534 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+005  hours   (7744 days)
    Half-Life from Model Lake : 2.028E+006  hours   (8.449E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0332          22.5         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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