ChemSpider 2D Image | Acetylisatin | C10H7NO3

Acetylisatin

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID10845

More details:

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

1-Acetyl-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Acetyl-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Acétyl-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-acetylindoline-2,3-dione
1-ACETYLISATIN
1H-Indole-2,3-dione, 1-acetyl- [ACD/Index Name]
574-17-4 [RN]
Acetylisatin
MFCD00158542 [MDL number]
N-acetylisatin
More...

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

144609 [DBID]
AI3-61836 [DBID]
AIDS063557 [DBID]
AIDS-063557 [DBID]
BRN 0144609 [DBID]
C02172 [DBID]
CHEBI:16050 [DBID]
NSC 2761 [DBID]
NSC2761 [DBID]
ZINC01529372 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 345.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 165.8±15.5 °C
Index of Refraction: 1.617
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 48.72
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 48.72
Polar Surface Area: 54 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 8.64E-006 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):  2288
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4449.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.5799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.00115 Pa (8.64E-006 mm Hg)
  Log Koa (Koawin est  ): 8.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.086 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4208 E-12 cm3/molecule-sec
      Half-Life =     0.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (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 = 0.505 (BCF = 3.197)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.597E+005  hours   (3.165E+004 days)
    Half-Life from Model Lake : 8.288E+006  hours   (3.453E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0242          22.5         1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 654 hr

Click to predict properties on the Chemicalize site


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