2,3-Dichloropropene C3H4Cl2 structure – Flashcards

Flashcard maker : Paula Corcoran

Molecular Formula C3H4Cl2
Average mass 110.970 Da
Density 1.2±0.1 g/cm3
Boiling Point 97.3±15.0 °C at 760 mmHg
Flash Point 10.0±0.0 °C
Molar Refractivity 25.2±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 95.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -83 °C SynQuest
      -83 °C Alfa Aesar
      -83 °C Jean-Claude Bradley Open Melting Point Dataset 1245
      -83 °C Alfa Aesar L08943
      -83 °C SynQuest 157, 1300-5-15
    • Experimental Boiling Point:

      93-96 °C Alfa Aesar
      93-96 °C Alfa Aesar L08943
      93.7 °C SynQuest 157, 1300-5-15
      93-96 °C Oakwood 003399
      94 °C LabNetwork LN00193259
    • Experimental Vapor Pressure:

      44 mmHg SynQuest
      44 °C SynQuest 157
      44 mmHg SynQuest 157, 1300-5-15
    • Experimental Flash Point:

      10 °C Alfa Aesar
      10 °C Alfa Aesar
      10 °F (-12.2222 °C)
      Alfa Aesar L08943
      10 °C SynQuest 157, 1300-5-15
      10 °C Oakwood 003399
      10 °C LabNetwork LN00193259
    • Experimental Gravity:

      20 g/mL SynQuest 1300-5-15
      1.209 g/mL Alfa Aesar L08943
      1.2039 g/mL SynQuest 1300-5-15
      1.204 g/mL Oakwood 003399
    • Experimental Refraction Index:

      1.4611 Alfa Aesar L08943
      1.4592 SynQuest 157, 1300-5-15
  • Miscellaneous
    • Safety:

      11-20/21/22-37/38-41-68-52/53 Alfa Aesar L08943
      2-9-16-23-26-36/37/39-61 Alfa Aesar L08943
      3 Alfa Aesar L08943
      9-16-23-26-36/37/39-61 Alfa Aesar L08943
      Danger Alfa Aesar L08943
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L08943
      FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L08943
      H225-H318-H341-H302-H312-H332-H335-H315-H412 Alfa Aesar L08943
      Highly Flammable/Harmful/Irritant/Keep Cold/harmful to aquatic life SynQuest 1300-5-15
      Highly Flammable/Harmful/Keep Cold SynQuest 157
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L08943
      R11,R18,R20/21/22,R36/37/38,R52 SynQuest 1300-5-15
      S13,S16,S20,S23,S24/25,S26,S33,S36/37/39,S45,S61 SynQuest 1300-5-15
  • Gas Chromatography
    • Retention Index (Kovats):

      688 (estimated with error: 72) NIST Spectra mainlib_291919, replib_1549, replib_230367
    • Retention Index (Normal Alkane):

      686 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 78886; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      683.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 78886; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      707 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 36 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; CAS no: 78886; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, C.; Liang, H.; Han, S., The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry, Chin. J. Chromatogr., 14(6), 1996, 421-424.) NIST Spectra nist ri
    • Retention Index (Linear):

      705 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 78886; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 97.3±15.0 °C at 760 mmHg
Vapour Pressure: 48.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.62
ACD/KOC (pH 5.5): 458.02
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.62
ACD/KOC (pH 7.4): 458.02
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 95.7±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) = 2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 92.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 48.4 (Mean VP of Antoine & Grain methods)
 MP (exp database): 10 deg C
 BP (exp database): 94 deg C
 VP (exp database): 6.12E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 917.8
 log Kow used: 2.42 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2150 mg/L (25 deg C)
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1096.6 mg/L
 Wat Sol (Exper. database match) = 2150.00
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 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: Incomplete
 Exper Database: 4.16E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.700E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (KowWin est)
 Log Kaw used: -0.769 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.189
 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): 8.16E+003 Pa (61.2 mm Hg)
 Log Koa (Koawin est ): 3.189
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.68E-010 
 Octanol/air (Koa) model: 3.79E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.33E-008 
 Mackay model : 2.94E-008 
 Octanol/air (Koa) model: 3.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5584 E-12 cm3/molecule-sec
 Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.997 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.022522 E-17 cm3/molecule-sec
 Half-Life = 50.882 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.13E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 1.167 (BCF = 14.69)
 log Kow used: 2.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.00416 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.223 hours
 Half-Life from Model Lake : 101.7 hours (4.236 days)

 Removal In Wastewater Treatment:
 Total removal: 62.81 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.59 percent
 Total to Air: 61.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.5 29.3 1000 
 Water 51.1 900 1000 
 Soil 33.1 1.8e+003 1000 
 Sediment 0.363 8.1e+003 0 
 Persistence Time: 160 hr


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