ChemSpider 2D Image | 5-HYDROXY ISATOIC ANHYDRIDE | C8H5NO4

5-HYDROXY ISATOIC ANHYDRIDE

  • Molecular FormulaC8H5NO4
  • Average mass179.130 Da
  • Monoisotopic mass179.021851 Da
  • ChemSpider ID2040068

More details:

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

195986-91-5 [RN]
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-hydroxy- [ACD/Index Name]
5-HYDROXY ISATOIC ANHYDRIDE
6-hydroxy-1-H-benzo[d][1,3]oxazine-2,4-dione
6-hydroxy-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
6-Hydroxy-2H-3,1-benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
6-Hydroxy-2H-3,1-benzoxazine-2,4(1H)-dione [ACD/IUPAC Name]
6-Hydroxy-2H-3,1-benzoxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
[195986-91-5] [RN]
5-Hydroxyisatoic anhydride
More...

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

CCRIS 4693 [DBID]
ZINC02569655 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.12
    ACD/KOC (pH 5.5): 59.56
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.02
    ACD/KOC (pH 7.4): 56.65
    Polar Surface Area: 76 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 114.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-006  (Modified Grain method)
    Subcooled liquid VP: 7.48E-005 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):  483.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -10.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7781
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.1422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9107 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0171 (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 = 1.158 (BCF = 14.4)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+009  hours   (7.868E+007 days)
    Half-Life from Model Lake :  2.06E+010  hours   (8.583E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       7.67e-006       9.54         1000       
   Water     19.2            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 747 hr

    Click to predict properties on the Chemicalize site


    Advertisement