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ChemSpider 2D Image | Isatoic anhydride | C8H5NO3

Isatoic anhydride

  • Molecular FormulaC8H5NO3
  • Average mass163.130 Da
  • Monoisotopic mass163.026947 Da
  • ChemSpider ID8056

More details:

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

118-48-9 [RN]
1H-3,1-benzoxazine-2,4-quinone
2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
204-255-0 [EINECS]
2H-3,1-Benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
2H-3,1-Benzoxazine-2,4(1H)-dione [ACD/Index Name] [ACD/IUPAC Name]
2H-3,1-Benzoxazine-2,4(1H)-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
Anthranilic acid N-carboxylic acid anhydride
Anthranilic acid, N-carboxy-, cyclic anhydride
Benzoic acid, 2-(carboxyamino)-, cyclic anhydride
More...

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

MFCD00006700 [DBID]
R8TFA74Y4U [DBID]
AE-641/30105041 [DBID]
AI3-24983 [DBID]
AIDS189632 [DBID]
AIDS-189632 [DBID]
BRN 0136786 [DBID]
CCRIS 4693 [DBID]
HSDB 5017 [DBID]
I12808_ALDRICH [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 107.12
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 107.10
Polar Surface Area: 55 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 116.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000755  (Modified Grain method)
    Subcooled liquid VP: 0.00234 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):  401.9
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1071.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.032E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6699
   Biowin2 (Non-Linear Model)     :   0.6665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8387  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 9.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  0.000598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  0.0457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8866 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000558 (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 = 1.299 (BCF = 19.9)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+005  hours   (7809 days)
    Half-Life from Model Lake : 2.045E+006  hours   (8.519E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0642          6.6          1000       
   Water     19              360          1000       
   Soil      80.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 710 hr

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