3,5,6-Trichlorosalicylic acid C7H3Cl3O3 structure

C7H3Cl3O3 structure
Molecular Formula C7H3Cl3O3
Average mass 241.456 Da
Density 1.8±0.1 g/cm3
Boiling Point 335.0±42.0 °C at 760 mmHg
Flash Point 156.4±27.9 °C
Molar Refractivity 49.8±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 68.5±3.0 dyne/cm
Molar Volume 136.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-36733]
    • Safety:

      20/21/22 Novochemy
      [NC-36733]
      20/21/36/37/39 Novochemy
      [NC-36733]
      26-37 Alfa Aesar B20455
      36/37/38 Alfa Aesar B20455
      GHS07; GHS09 Novochemy
      [NC-36733]
      H315-H319-H335 Alfa Aesar B20455
      H332; H403 Novochemy
      [NC-36733]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20455
      P301+P310; P337+P313 Novochemy
      [NC-36733]
      R52/53 Novochemy
      [NC-36733]
      TBC SynQuest 2629-5-25
      Warning Alfa Aesar B20455
      Warning Novochemy
      [NC-36733]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20455
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 335.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 156.4±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 5.05
Polar Surface Area: 58 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 136.2±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) = 3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 141.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method)
 Subcooled liquid VP: 1.96E-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): 120.2
 log Kow used: 3.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 53.369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.78E-009 atm-m3/mole
 Group Method: 3.46E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (KowWin est)
 Log Kaw used: -6.627 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.047
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3780
 Biowin2 (Non-Linear Model) : 0.0417
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1900 (months )
 Biowin4 (Primary Survey Model) : 3.0508 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4617
 Biowin6 (MITI Non-Linear Model): 0.1142
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1199
 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): 0.00261 Pa (1.96E-005 mm Hg)
 Log Koa (Koawin est ): 10.047
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00115 
 Octanol/air (Koa) model: 0.00274 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0398 
 Mackay model : 0.0841 
 Octanol/air (Koa) model: 0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7129 E-12 cm3/molecule-sec
 Half-Life = 15.003 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 108.3
 Log Koc: 2.035 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 3.42 (estimated)

 Volatilization from Water:
 Henry LC: 5.78E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.574E+005 hours (6558 days)
 Half-Life from Model Lake : 1.717E+006 hours (7.155E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 11.34 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.17 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 0.0286 360 1000 
 Water 9.44 1.44e+003 1000 
 Soil 89.9 2.88e+003 1000 
 Sediment 0.664 1.3e+004 0 
 Persistence Time: 2.78e+003 hr




 

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