Isoquinolone C9H7NO structure

C9H7NO structure
Molecular Formula C9H7NO
Average mass 145.158 Da
Density 1.3±0.1 g/cm3
Boiling Point 406.3±18.0 °C at 760 mmHg
Flash Point 199.5±21.2 °C
Molar Refractivity 44.1±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 59.7±3.0 dyne/cm
Molar Volume 115.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Novochemy
      [NC-02135]
      Not Available Novochemy
      [NC-45996]
    • Safety:

      20/21/22 Novochemy
      [NC-45996]
      20/21/36/37/39 Novochemy
      [NC-02135]
      ,
      [NC-45996]
      26-37 Alfa Aesar H29124
      36/37/38 Alfa Aesar H29124
      36/37/38 Novochemy
      [NC-02135]
      GHS07; GHS09 Novochemy
      [NC-02135]
      ,
      [NC-45996]
      H304; H332 Novochemy
      [NC-02135]
      H315-H319-H335 Alfa Aesar H29124
      H332; H403 Novochemy
      [NC-45996]
      IRRITANT Matrix Scientific 071269, 073488
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-45996]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H29124
      P332+P313; P305+P351+P338 Novochemy
      [NC-02135]
      R22 Novochemy
      [NC-02135]
      R52/2345 Novochemy
      [NC-45996]
      TBC SynQuest 4H56-1-258
      Warning Alfa Aesar H29124
      Warning Novochemy
      [NC-02135]
      ,
      [NC-45996]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H29124
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 406.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 199.5±21.2 °C
Index of Refraction: 1.691
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 115.2±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) = 1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): 113.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.39E-006 (Modified Grain method)
 MP (exp database): 212.5 deg C
 Subcooled liquid VP: 0.000334 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): 4842
 log Kow used: 1.42 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 476 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3977.2 mg/L
 Wat Sol (Exper. database match) = 476.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.337E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.42 (KowWin est)
 Log Kaw used: -7.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.570
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8886
 Biowin2 (Non-Linear Model) : 0.9744
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8242 (weeks )
 Biowin4 (Primary Survey Model) : 3.8437 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4522
 Biowin6 (MITI Non-Linear Model): 0.4399
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2606
 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): 0.0445 Pa (0.000334 mm Hg)
 Log Koa (Koawin est ): 8.570
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.74E-005 
 Octanol/air (Koa) model: 9.12E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00243 
 Mackay model : 0.00536 
 Octanol/air (Koa) model: 0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.0111 E-12 cm3/molecule-sec
 Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.130 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144
 Log Koc: 2.158 

 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 = 0.396 (BCF = 2.491)
 log Kow used: 1.42 (estimated)

 Volatilization from Water:
 Henry LC: 1.73E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.077E+005 hours (1.699E+004 days)
 Half-Life from Model Lake : 4.448E+006 hours (1.853E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 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 0.0353 4.24 1000 
 Water 30.8 360 1000 
 Soil 69.1 720 1000 
 Sediment 0.0703 3.24e+003 0 
 Persistence Time: 615 hr




 

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