ChemSpider 2D Image | 5-chloro-n-methylisatoic anhydride | C9H6ClNO3

5-chloro-n-methylisatoic anhydride

  • Molecular FormulaC9H6ClNO3
  • Average mass211.602 Da
  • Monoisotopic mass211.003616 Da
  • ChemSpider ID510022

More details:

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

14529-12-5 [RN]
2H-3,1-Benzoxazine-2,4(1H)-dione, 5-chloro-1-methyl- [ACD/Index Name]
40707-01-5 [RN]
5-Chlor-1-methyl-2H-3,1-benzoxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
5-Chloro-1-methyl-1H-; benzo[d][1,3]oxazine-2,4-dione
5-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione
5-Chloro-1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione [ACD/IUPAC Name]
5-Chloro-1-méthyl-2H-3,1-benzoxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
5-chloro-n-methylisatoic anhydride
[40707-01-5] [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 344.8±44.0 °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: 162.3±28.4 °C
Index of Refraction: 1.597
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 183.66
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 183.66
Polar Surface Area: 47 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 143.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.000956 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):  15.03
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.168E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -5.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  0.127 Pa (0.000956 mm Hg)
  Log Koa (Koawin est  ): 9.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  0.000968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000849 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  0.0719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9823 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.27
      Log Koc:  1.012 

 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 = 2.369 (BCF = 234)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+004  hours   (585.7 days)
    Half-Life from Model Lake : 1.535E+005  hours   (6394 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.282           28.6         1000       
   Water     12.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  2.98            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement