ChemSpider 2D Image | 6-Methyl isatinic anhydride | C9H7NO3

6-Methyl isatinic anhydride

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID259780

More details:






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

2H-3,1-Benzoxazine-2,4(1H)-dione, 6-methyl- [ACD/Index Name]
6-Methyl isatinic anhydride
6-Methyl-2H-3,1-benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
6-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione [ACD/IUPAC Name]
6-Méthyl-2H-3,1-benzoxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
[4692-99-3]
4692-99-3 [RN]
59824-69-0 [RN]
5-Methylisatoic anhydride
5-METHYLISATOICANHYDRIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC163034 [DBID]
ZINC01635483 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 137.42
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.81
ACD/KOC (pH 7.4): 137.39
Polar Surface Area: 55 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 132.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000255  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  117.6
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.7446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.1277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.00188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8054 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (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 = 1.720 (BCF = 52.5)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+005  hours   (7363 days)
    Half-Life from Model Lake : 1.928E+006  hours   (8.033E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0291          5.37         1000       
   Water     13.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.413           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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