2,3-DICHLOROBUTANE C4H8Cl2 structure – Flashcards

Flashcard maker : Evie Nicholson

C4H8Cl2 structure
Molecular Formula C4H8Cl2
Average mass 127.012 Da
Density 1.1±0.1 g/cm3
Boiling Point 110.5±8.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 30.2±0.3 cm3
Polarizability 12.0±0.5 10-24cm3
Surface Tension 24.6±3.0 dyne/cm
Molar Volume 118.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80 °C Alfa Aesar
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 13606, 17711, 17712
      -80 °C Alfa Aesar B21386
    • Experimental Boiling Point:

      117-119 °C Alfa Aesar
      117-119 °C Alfa Aesar B21386
    • Experimental Flash Point:

      18 °C Alfa Aesar
      18 °C Alfa Aesar
      18 °F (-7.7778 °C)
      Alfa Aesar B21386
    • Experimental Gravity:

      1.107 g/mL Alfa Aesar B21386
    • Experimental Refraction Index:

      1.442 Alfa Aesar B21386
  • Miscellaneous
    • Safety:

      11 Alfa Aesar B21386
      16-29-33 Alfa Aesar B21386
      3 Alfa Aesar B21386
      Danger Alfa Aesar B21386
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar B21386
      H225 Alfa Aesar B21386
      P210-P261-P273-P243 Alfa Aesar B21386
  • Gas Chromatography
    • Retention Index (Kovats):

      700 (estimated with error: 72) NIST Spectra mainlib_2576, mainlib_2572, mainlib_230333, replib_20645, replib_114607

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

Density: 1.1±0.1 g/cm3
Boiling Point: 110.5±8.0 °C at 760 mmHg
Vapour Pressure: 27.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.87
ACD/KOC (pH 5.5): 460.28
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.87
ACD/KOC (pH 7.4): 460.28
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 118.1±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) = 2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -80 deg C
 BP (exp database): 118 deg C
 VP (exp database): 2.44E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 498.6
 log Kow used: 2.67 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 562 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN
 Water Sol (Exper. database match) = 562 mg/L (20 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1199.7 mg/L
 Wat Sol (Exper. database match) = 562.00
 Exper. Ref: BEILSTEIN
 Wat Sol (Exper. database match) = 562.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.14E-002 atm-m3/mole
 Group Method: 5.11E-004 atm-m3/mole
 Exper Database: 7.26E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.731E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (KowWin est)
 Log Kaw used: -0.528 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.198
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4643
 Biowin2 (Non-Linear Model) : 0.0758
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5721 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4633 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2359
 Biowin6 (MITI Non-Linear Model): 0.0704
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3159
 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): 3.25E+003 Pa (24.4 mm Hg)
 Log Koa (Koawin est ): 3.198
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.22E-010 
 Octanol/air (Koa) model: 3.87E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.33E-008 
 Mackay model : 7.38E-008 
 Octanol/air (Koa) model: 3.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6287 E-12 cm3/molecule-sec
 Half-Life = 17.013 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.35E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.014E-008 L/mol-sec
 Kb Half-Life at pH 8: 2.166E+006 years 
 Kb Half-Life at pH 7: 2.166E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.353 (BCF = 22.57)
 log Kow used: 2.67 (estimated)

 Volatilization from Water:
 Henry LC: 0.00726 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.241 hours
 Half-Life from Model Lake : 108 hours (4.501 days)

 Removal In Wastewater Treatment:
 Total removal: 74.41 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 72.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.2 267 1000 
 Water 40.2 900 1000 
 Soil 26.1 1.8e+003 1000 
 Sediment 0.456 8.1e+003 0 
 Persistence Time: 200 hr


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