ChemSpider 2D Image | UC8400000 | C3H4Cl2


  • Molecular FormulaC3H4Cl2
  • Average mass110.970 Da
  • Monoisotopic mass109.969009 Da
  • ChemSpider ID6317

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Propene, 2,3-dichloro- [ACD/Index Name]
2,3-Dichlor-1-propen [German] [ACD/IUPAC Name]
2,3-Dichloro-1-propene [ACD/IUPAC Name]
2,3-Dichloro-1-propène [French] [ACD/IUPAC Name]
201-153-8 [EINECS]
78-88-6 [RN]
MFCD00000943 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

370TNK5I41 [DBID]
. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
36318_FLUKA [DBID]
36319_FLUKA [DBID]
AI3-11523 [DBID]
AI3-14619 [DBID]
BRN 0605274 [DBID]
BRN 1361491 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound Toxin, Toxin-Target Database T3D1910
    • 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 1300-5-15, 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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