1,4-bis(Trichloromethyl)benzene C8H4Cl6 structure – Flashcards

Flashcard maker : Rae Jordan

Molecular Formula C8H4Cl6
Average mass 312.835 Da
Density 1.6±0.1 g/cm3
Boiling Point 329.7±37.0 °C at 760 mmHg
Flash Point 153.0±23.9 °C
Molar Refractivity 64.3±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 44.2±3.0 dyne/cm
Molar Volume 192.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      106-110 °C SynQuest
      108 °C TCI H0064
      109 °C Jean-Claude Bradley Open Melting Point Dataset 14714, 21346
      106-110 °C SynQuest 25637, 1700-5-33
    • Experimental Boiling Point:

      312 °C SynQuest 25637, 1700-5-33
    • Experimental Flash Point:

      110 °C SynQuest 25637, 1700-5-33
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      108 °C TCI
      108 °C TCI H0064
  • Miscellaneous
    • Safety:

      Corrosive SynQuest 1700-5-33, 25637
      R34 SynQuest 1700-5-33, 25637
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 1700-5-33, 25637
  • Gas Chromatography
    • Retention Index (Kovats):

      1682 (estimated with error: 72) NIST Spectra mainlib_229996, replib_107294, replib_92051, replib_158727

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

Density: 1.6±0.1 g/cm3
Boiling Point: 329.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 153.0±23.9 °C
Index of Refraction: 1.584
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2426.99
ACD/KOC (pH 5.5): 9217.81
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2426.99
ACD/KOC (pH 7.4): 9217.81
Polar Surface Area: 0 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 192.1±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) = 5.80
 Log Kow (Exper. database match) = 4.62
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 289.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 80.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000513 (Modified Grain method)
 MP (exp database): 109 deg C
 Subcooled liquid VP: 0.00343 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): 1.171
 log Kow used: 4.62 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.31239 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.803E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.62 (exp database)
 Log Kaw used: -3.292 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.912
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4376
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.0445 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4858 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0439
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3020
 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): 0.457 Pa (0.00343 mm Hg)
 Log Koa (Koawin est ): 7.912
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.56E-006 
 Octanol/air (Koa) model: 2E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000237 
 Mackay model : 0.000525 
 Octanol/air (Koa) model: 0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0481 E-12 cm3/molecule-sec
 Half-Life = 222.444 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000381 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8426
 Log Koc: 3.926 

 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 = 2.857 (BCF = 720.1)
 log Kow used: 4.62 (expkow database)

 Volatilization from Water:
 Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 84.65 hours (3.527 days)
 Half-Life from Model Lake : 1072 hours (44.66 days)

 Removal In Wastewater Treatment:
 Total removal: 62.30 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 61.50 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.67 5.34e+003 1000 
 Water 5.18 4.32e+003 1000 
 Soil 83.6 8.64e+003 1000 
 Sediment 10.5 3.89e+004 0 
 Persistence Time: 5.02e+003 hr




 

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