ChemSpider 2D Image | (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione | C9H9NO3

(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

  • Molecular FormulaC9H9NO3
  • Average mass179.173 Da
  • Monoisotopic mass179.058243 Da
  • ChemSpider ID10430889

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
(3S)-3-Hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium-6-olat [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indolium-6-olate [ACD/IUPAC Name]
(3S)-3-Hydroxy-1-méthyl-5-oxo-3,5-dihydro-2H-indolium-6-olate [French] [ACD/IUPAC Name]
2H-Indolium, 3,5-dihydro-3,6-dihydroxy-1-methyl-5-oxo-, inner salt, (3S)- [ACD/Index Name]
(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione
(3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
(3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-quinone
200-192-8 [EINECS]
5181-82-8 [RN]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-013  (Modified Grain method)
    Subcooled liquid VP: 4.73E-011 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):  1e+006
       log Kow used: -6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.06  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9861
   Biowin2 (Non-Linear Model)     :   0.9031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6518
   Biowin6 (MITI Non-Linear Model):   0.6466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0352
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.31E-009 Pa (4.73E-011 mm Hg)
  Log Koa (Koawin est  ): 6.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  476 
       Octanol/air (Koa) model:  1.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5577 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -6.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+011  hours   (1.236E+010 days)
    Half-Life from Model Lake : 3.235E+012  hours   (1.348E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00164         2.96         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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