6-Chloro-isatoic anhydride C8H4ClNO3 structure

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Molecular Formula C8H4ClNO3
Average mass 197.575 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 54.5±3.0 dyne/cm
Molar Volume 128.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-45708]
    • Safety:

      20/21/22 Novochemy
      [NC-45708]
      20/21/36/37/39 Novochemy
      [NC-45708]
      GHS07; GHS09 Novochemy
      [NC-45708]
      H332; H403 Novochemy
      [NC-45708]
      Irritant/Moisture Sensitive/Store under Argon SynQuest 4H58-5-AT
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45708]
      R52/2237 Novochemy
      [NC-45708]
      Warning Novochemy
      [NC-45708]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
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: 1.50
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.06
ACD/KOC (pH 5.5): 218.93
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.04
ACD/KOC (pH 7.4): 218.64
Polar Surface Area: 55 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 128.3±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) = 3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000152 (Modified Grain method)
 Subcooled liquid VP: 0.000691 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): 76.94
 log Kow used: 3.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 263.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.96E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.24 (KowWin est)
 Log Kaw used: -6.917 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.157
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4711
 Biowin2 (Non-Linear Model) : 0.1403
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5559 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3973 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1552
 Biowin6 (MITI Non-Linear Model): 0.0458
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1475
 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): 0.0921 Pa (0.000691 mm Hg)
 Log Koa (Koawin est ): 10.157
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.26E-005 
 Octanol/air (Koa) model: 0.00352 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00117 
 Mackay model : 0.0026 
 Octanol/air (Koa) model: 0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.3552 E-12 cm3/molecule-sec
 Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.692 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00189 (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 = 1.795 (BCF = 62.38)
 log Kow used: 3.24 (estimated)

 Volatilization from Water:
 Henry LC: 2.96E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.78E+005 hours (1.158E+004 days)
 Half-Life from Model Lake : 3.033E+006 hours (1.264E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 8.33 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.19 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 0.021 9.38 1000 
 Water 12.5 900 1000 
 Soil 87 1.8e+003 1000 
 Sediment 0.491 8.1e+003 0 
 Persistence Time: 1.74e+003 hr




 

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