trans-cinnamoyl chloride C9H7ClO structure Flashcard

C9H7ClO structure
Molecular FormulaC9H7ClO
Average mass166.604 Da
Density1.2±0.1 g/cm3
Boiling Point257.8±9.0 °C at 760 mmHg
Flash Point112.5±11.9 °C
Molar Refractivity47.0±0.3 cm3
Polarizability18.6±0.5 10-24cm3
Surface Tension42.0±3.0 dyne/cm
Molar Volume138.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      35-37 °C Alfa Aesar
      32-35 °C Merck Millipore 1844, 800236
      36 °C Jean-Claude Bradley Open Melting Point Dataset 25680, 8589
      35-37 °C Alfa Aesar A12016
      36 °C Biosynth Q-200860
      35-37 °C (Literature) LabNetwork LN00195953
    • Experimental Boiling Point:

      256-258 °C Alfa Aesar
      256-258 °C Alfa Aesar A12016
      256-258 °C (Literature) LabNetwork LN00195953
    • Experimental LogP:

      3.19 Vitas-M STL146496
    • Experimental Flash Point:

      35 °C TCI P0133
      110 °C Alfa Aesar
      110 °C Alfa Aesar
      113 °C Biosynth Q-200860
      110 °F (43.3333 °C)
      Alfa Aesar A12016
      113 °C LabNetwork LN00195953
    • Experimental Gravity:

      1.162 g/mL Alfa Aesar A12016
      113 g/mL Biosynth Q-200860
    • Experimental Refraction Index:

      1.5845 Alfa Aesar A12016
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar A12016
      34 Alfa Aesar A12016
      8 Alfa Aesar A12016
      C Abblis Chemicals AB1011438
      Danger Alfa Aesar A12016
      Danger Biosynth Q-200860
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12016
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A12016
      GHS05 Biosynth Q-200860
      H314 Alfa Aesar A12016
      H314 Biosynth Q-200860
      P280; P305+P351+P338; P310 Biosynth Q-200860
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A12016
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (estimated with error: 89) NIST Spectra mainlib_160777, mainlib_341053, replib_73645, replib_229019
    • Retention Index (Lee):

      240.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 102921; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 112.5±11.9 °C
Index of Refraction: 1.592
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.31
ACD/KOC (pH 5.5): 922.01
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.31
ACD/KOC (pH 7.4): 922.01
Polar Surface Area: 17 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 138.9±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) = 1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0148 (Modified Grain method)
 MP (exp database): 36 deg C
 BP (exp database): 257 deg C
 Subcooled liquid VP: 0.0186 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): 1850
 log Kow used: 1.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 221.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.754E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.80 (KowWin est)
 Log Kaw used: -3.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7963
 Biowin2 (Non-Linear Model) : 0.9200
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8530 (weeks )
 Biowin4 (Primary Survey Model) : 3.6123 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2699
 Biowin6 (MITI Non-Linear Model): 0.1643
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4301
 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): 2.48 Pa (0.0186 mm Hg)
 Log Koa (Koawin est ): 4.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.21E-006 
 Octanol/air (Koa) model: 2.42E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.37E-005 
 Mackay model : 9.68E-005 
 Octanol/air (Koa) model: 1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5732 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 24.2332 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 5.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 5.297 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 171.8
 Log Koc: 2.235 

 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 = 0.686 (BCF = 4.856)
 log Kow used: 1.80 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 49.45 hours (2.061 days)
 Half-Life from Model Lake : 647.7 hours (26.99 days)

 Removal In Wastewater Treatment:
 Total removal: 2.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.05 8.18 1000 
 Water 34.3 360 1000 
 Soil 64.6 720 1000 
 Sediment 0.0998 3.24e+003 0 
 Persistence Time: 381 hr


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