1,1,2,3-Tetrachloro-1-propene C3H2Cl4 structure – Flashcards

Flashcard maker : Karlie Mack

Molecular Formula C3H2Cl4
Average mass 179.860 Da
Density 1.5±0.1 g/cm3
Boiling Point 173.8±35.0 °C at 760 mmHg
Flash Point 62.3±23.3 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 35.4±3.0 dyne/cm
Molar Volume 116.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      162 °C / 743 mmHg (162.9321 °C / 760 mmHg)
      SynQuest 63457, 1300-5-08
    • Experimental Gravity:

      20 g/mL SynQuest 1300-5-08
      1.5498 g/mL SynQuest 1300-5-08
    • Experimental Refraction Index:

      1.5202 SynQuest 63457, 1300-5-08
  • Miscellaneous
    • Safety:

      R23/24/25,R36/38,R43 SynQuest 1300-5-08, 63457
      S3/7,S13,S23,S24/25,S26,S36/37/39,S45 SynQuest 1300-5-08, 63457
      Toxic/Irritant/Skin sensitizer SynQuest 1300-5-08, 63457
  • Gas Chromatography
    • Retention Index (Kovats):

      1035 (estimated with error: 72) NIST Spectra mainlib_115038

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

Density: 1.5±0.1 g/cm3
Boiling Point: 173.8±35.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 62.3±23.3 °C
Index of Refraction: 1.513
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.23
ACD/KOC (pH 5.5): 1781.51
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.23
ACD/KOC (pH 7.4): 1781.51
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 116.8±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) = 3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 163.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 167 deg C
 VP (exp database): 2.68E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 88.15
 log Kow used: 3.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 155.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.27E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.832E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.27 (KowWin est)
 Log Kaw used: -0.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.555
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2164
 Biowin2 (Non-Linear Model) : 0.0010
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1090 (months )
 Biowin4 (Primary Survey Model) : 3.1858 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2308
 Biowin6 (MITI Non-Linear Model): 0.0082
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8034
 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): 357 Pa (2.68 mm Hg)
 Log Koa (Koawin est ): 3.555
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.4E-009 
 Octanol/air (Koa) model: 8.81E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.03E-007 
 Mackay model : 6.72E-007 
 Octanol/air (Koa) model: 7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1291 E-12 cm3/molecule-sec
 Half-Life = 9.473 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 113.672 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000461 E-17 cm3/molecule-sec
 Half-Life = 2488.258 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.87E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 206.4
 Log Koc: 2.315 

 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 = 1.821 (BCF = 66.27)
 log Kow used: 3.27 (estimated)

 Volatilization from Water:
 Henry LC: 0.0127 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.43 hours
 Half-Life from Model Lake : 128.1 hours (5.336 days)

 Removal In Wastewater Treatment:
 Total removal: 83.84 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 5.09 percent
 Total to Air: 78.70 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 24.5 226 1000 
 Water 32.2 1.44e+003 1000 
 Soil 41.8 2.88e+003 1000 
 Sediment 1.55 1.3e+004 0 
 Persistence Time: 265 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New