ChemSpider 2D Image | Methyleneoxindole | C9H7NO

Methyleneoxindole

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID133042

More details:

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

1861-29-6 [RN]
2H-Indol-2-one, 1,3-dihydro-3-methylene- [ACD/Index Name]
3-Methylen-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Methylene-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Méthylène-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
3-methyleneoxindole
Methyleneoxindole
2H-Indol-2-one, 1,3-dihydro-3-methylene- (en)
2H-Indol-2-one,1,3-dihydro-3-methylene-
3-methylene-1H-indol-2-one
More...

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

C02796 [DBID]
CHEBI:17920 [DBID]
ZINC00901509 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 204.9±10.9 °C
Index of Refraction: 1.614
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.00
ACD/KOC (pH 5.5): 206.07
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.00
ACD/KOC (pH 7.4): 206.07
Polar Surface Area: 29 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 120.2±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000462 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):  4561
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8886
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8242  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.4399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2606
 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):  0.0616 Pa (0.000462 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-005 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0951 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.209 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.29
      Log Koc:  1.847 

 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 = 0.420 (BCF = 2.63)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+006  hours   (4.44E+004 days)
    Half-Life from Model Lake : 1.162E+007  hours   (4.844E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0135          3.3          1000       
   Water     30.1            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 632 hr

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