ChemSpider 2D Image | NM2208800 | C9H9NO

NM2208800

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID5871

More details:






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

1-Methyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-Methyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-Méthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
1-Methyl-1,3-dihydroindol-2-one
1-METHYL-2-INDOLINONE
1-Methyl-2-oxindole
1-Methyloxindole
2,3-Dihydro-1-methylindol-2-one
2H-Indol-2-one, 1,3-dihydro-1-methyl- [ACD/Index Name]
61-70-1 [RN]
More...

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

BA 2777 [DBID]
NSC 97219 [DBID]
466921_ALDRICH [DBID]
AIDS019631 [DBID]
AIDS-019631 [DBID]
BRN 0124173 [DBID]
NSC97219 [DBID]
ZINC00163470 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 172.3±16.0 °C
Index of Refraction: 1.584
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 128.12
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.18
ACD/KOC (pH 7.4): 128.12
Polar Surface Area: 20 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 126.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00318 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):  1.409e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.593
      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)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.3865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3149
 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):  0.424 Pa (0.00318 mm Hg)
  Log Koa (Koawin est  ): 6.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-006 
       Octanol/air (Koa) model:  9.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000566 
       Octanol/air (Koa) model:  7.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1332 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.8
      Log Koc:  1.723 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+004  hours   (639.3 days)
    Half-Life from Model Lake : 1.675E+005  hours   (6978 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.407           15.9         1000       
   Water     45              900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0928          8.1e+003     0          
     Persistence Time: 817 hr




                    

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