Isatoic anhydride C8H5NO3 structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C8H5NO3
Average mass 163.130 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 39.0±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 51.3±3.0 dyne/cm
Molar Volume 116.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      237 °C (Decomposes) Alfa Aesar
      237 °C Manchester Organics P20213
      237 °C (Decomposes) Alfa Aesar A14603
      233 °C Biosynth Q-103228
      234-236 °C (Decomposes) LabNetwork LN00239602
    • Experimental LogP:

      0.905 Vitas-M STK711078
    • Experimental Flash Point:

      308 °C Alfa Aesar
      308 °C Alfa Aesar
      308 °C Biosynth Q-103228
      308 °F (153.3333 °C)
      Alfa Aesar A14603
      308 °C LabNetwork LN00239602
    • Experimental Gravity:

      1.52 g/mL Alfa Aesar A14603
      1.52 g/mL Fluorochem
      308 g/mL Biosynth Q-103228
      1.52 g/l Fluorochem 091215
  • Miscellaneous
    • Appearance:

      White crystal Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      24-26-37 Alfa Aesar A14603
      36/37/38 Novochemy
      36-43 Alfa Aesar A14603
      GHS07 Biosynth Q-103228
      GHS07; GHS09 Novochemy
      H304; H332 Novochemy
      H317; H319 Biosynth Q-103228
      H319-H317 Alfa Aesar A14603
      P261-P280-P305+P351+P338-P363-P321-P501a Alfa Aesar A14603
      P280; P305+P351+P338 Biosynth Q-103228
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      Warning Alfa Aesar A14603
      Warning Biosynth Q-103228
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14603
      WARNING: May cause irritation, skin or lung sensitization. Alfa Aesar A14603
  • Gas Chromatography
    • Retention Index (Kovats):

      1709 (estimated with error: 89) NIST Spectra mainlib_229821, replib_188142, replib_163238

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

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


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds