Dichlorprop C9H8Cl2O3 structure

C9H8Cl2O3 structure
Molecular Formula C9H8Cl2O3
Average mass 235.064 Da
Density 1.4±0.1 g/cm3
Boiling Point 348.3±27.0 °C at 760 mmHg
Flash Point 164.5±23.7 °C
Molar Refractivity 53.5±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 47.6±3.0 dyne/cm
Molar Volume 165.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30395]
    • Safety:

      20/21/22 Novochemy
      [NC-30395]
      20/21/36/37/39 Novochemy
      [NC-30395]
      21/22-38-41 Alfa Aesar B24344
      26-36/37 Alfa Aesar B24344
      Danger Alfa Aesar B24344
      Danger Biosynth Q-200185
      GHS05; GHS07 Biosynth Q-200185
      GHS07; GHS09 Novochemy
      [NC-30395]
      H302; H312; H315; H318 Biosynth Q-200185
      H304; H332 Novochemy
      [NC-30395]
      H318-H302-H312-H315 Alfa Aesar B24344
      IRRITANT Matrix Scientific 024043
      P280; P305+P351+P338 Biosynth Q-200185
      P280-P305+P351+P338-P310-P362-P301+P312-P501a Alfa Aesar B24344
      P301+P310; P337+P313 Novochemy
      [NC-30395]
      R22 Novochemy
      [NC-30395]
      Warning Novochemy
      [NC-30395]
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar B24344
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B24344
  • Gas Chromatography
    • Retention Index (Kovats):

      1720 (estimated with error: 89) NIST Spectra mainlib_238284, replib_362890, replib_157297
      1756 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 120365; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 348.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.5±23.7 °C
Index of Refraction: 1.561
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 165.4±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) = 3.03
 Log Kow (Exper. database match) = 3.43
 Exper. Ref: Ilchmann,A et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 334.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.39E-005 (Modified Grain method)
 MP (exp database): 122 deg C
 VP (exp database): 4.65E-07 mm Hg at 20 deg C
 Subcooled liquid VP: 4.23E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 83.5
 log Kow used: 3.43 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 350 mg/L (20 deg C)
 Exper. Ref: WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 351.81 mg/L
 Wat Sol (Exper. database match) = 350.00
 Exper. Ref: WORTHING,CR & WALKER,SB (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.256E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.43 (exp database)
 Log Kaw used: -6.302 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.732
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4754
 Biowin2 (Non-Linear Model) : 0.1871
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5730 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6406 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3759
 Biowin6 (MITI Non-Linear Model): 0.1233
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1354
 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): 0.000564 Pa (4.23E-006 mm Hg)
 Log Koa (Koawin est ): 9.732
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00532 
 Octanol/air (Koa) model: 0.00132 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.161 
 Mackay model : 0.299 
 Octanol/air (Koa) model: 0.0958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3959 E-12 cm3/molecule-sec
 Half-Life = 0.939 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.263 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.63
 Log Koc: 1.687 

 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: 3.43 (expkow database)

 Volatilization from Water:
 Henry LC: 1.22E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.358E+004 hours (3066 days)
 Half-Life from Model Lake : 8.028E+005 hours (3.345E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 11.54 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.36 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 0.0802 22.5 1000 
 Water 12.4 900 1000 
 Soil 86.8 1.8e+003 1000 
 Sediment 0.761 8.1e+003 0 
 Persistence Time: 1.7e+003 hr




 

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