1,3-dichloropropene C3H4Cl2 structure

Flashcard maker : Millie Miller

Molecular FormulaC3H4Cl2
Average mass110.970 Da
Density1.2±0.1 g/cm3
Boiling Point108.4±15.0 °C at 760 mmHg
Flash Point27.8±0.0 °C
Molar Refractivity25.7±0.3 cm3
Polarizability10.2±0.5 10-24cm3
Surface Tension27.2±3.0 dyne/cm
Molar Volume94.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -60 °C LabNetwork LN00221464
    • Experimental Boiling Point:

      226 F (107.7778 °C)
      NIOSH UC8310000
      112 °C Oxford University Chemical Safety Data (No longer updated) More details
      104 °C Oxford University Chemical Safety Data (No longer updated) More details
      97-112 °C LabNetwork LN00221464
    • Experimental Vapor Pressure:

      28 mmHg NIOSH UC8310000
    • Experimental Flash Point:

      77 F (25 °C)
      NIOSH UC8310000
      25 °C LabNetwork LN00221464
    • Experimental Freezing Point:

      -119 F (-83.8889 °C)
      NIOSH UC8310000
    • Experimental Solubility:

      0.2% NIOSH UC8310000
  • Miscellaneous
    • Appearance:

      Colorless to straw-colored liquid with a sharp, sweet, irritating, chloroform-like odor. [insecticide] [Note: Exists as mixture of cis- & trans-isomers.] NIOSH UC8310000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      colourless to amber liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents,aluminium and its alloys, active metals, halogens,some metal salts. May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
      Stable. Flammable. Incompatible with strong oxidizing agents,aluminium, aluminium alloys, some metal salts and halogens. May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UC8310000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UC8310000
    • Symptoms:

      Irritation eyes, skin, respiratory system; eye, skin burns; lacrimation (discharge of tears); headache, dizziness; in animals; liver, kidney damage; [potential occupational carcinogen] NIOSH UC8310000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys Cancer Site [in animals: cancer of the bladder, liver, lung & forestomach] NIOSH UC8310000
    • Incompatibility:

      Aluminum, magnesium, halogens, oxidizers [Note: Epichlorohydrin may be added as a stabilizer.] NIOSH UC8310000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH UC8310000
    • Exposure Limits:

      NIOSH REL : Ca TWA 1 ppm (5 mg/m 3 ) [skin] See Appendix A OSHA PEL ?: none NIOSH UC8310000

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

Density: 1.2±0.1 g/cm3
Boiling Point: 108.4±15.0 °C at 760 mmHg
Vapour Pressure: 30.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.71
ACD/KOC (pH 5.5): 325.40
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.71
ACD/KOC (pH 7.4): 325.40
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 94.4±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) = 2.29
 Log Kow (Exper. database match) = 2.06
 Exper. Ref: Tomlin,C (1997)
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 107.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): -72.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -50 deg C
 BP (exp database): 112 deg C
 VP (exp database): 3.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1994
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2800 mg/L (20 deg C)
 Exper. Ref: DILLING,WL (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1426.6 mg/L
 Wat Sol (Exper. database match) = 2800.00
 Exper. Ref: DILLING,WL (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: 3.22E-003 atm-m3/mole
 Exper Database: 3.55E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.633E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -1.448 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.478
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4719
 Biowin2 (Non-Linear Model) : 0.0934
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6076 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4864 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4460
 Biowin6 (MITI Non-Linear Model): 0.1870
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6857
 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): 4.53E+003 Pa (34 mm Hg)
 Log Koa (Koawin est ): 3.478
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E-010 
 Octanol/air (Koa) model: 7.38E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.39E-008 
 Mackay model : 5.29E-008 
 Octanol/air (Koa) model: 5.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.3564 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 10.5693 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.143 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.012 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.011261 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.022523 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 101.765 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 50.882 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.84E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00355 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.249 hours
 Half-Life from Model Lake : 102 hours (4.248 days)

 Removal In Wastewater Treatment:
 Total removal: 59.06 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 57.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.1 17.6 1000 
 Water 63.5 900 1000 
 Soil 23.2 1.8e+003 1000 
 Sediment 0.254 8.1e+003 0 
 Persistence Time: 130 hr


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