ChemSpider 2D Image | 1719693 | C4H6Cl2

1719693

  • Molecular FormulaC4H6Cl2
  • Average mass124.996 Da
  • Monoisotopic mass123.984657 Da
  • ChemSpider ID557415
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1,4-Dichlor-2-buten [German] [ACD/IUPAC Name]
(2E)-1,4-Dichloro-2-butene [ACD/IUPAC Name]
(2E)-1,4-Dichloro-2-butène [French] [ACD/IUPAC Name]
(2E)-1,4-dichlorobut-2-ene
(E)-1,4-Dichloro-2-butene
1,4-DICHLORO-2-BUTENE, (2E)-
1,4-Dichloro-trans-2-butene
110-57-6 [RN]
1719693
2-Butene, 1,4-dichloro-, (2E)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92HZ946H7Y [DBID]
215082_ALDRICH [DBID]
324515_ALDRICH [DBID]
35585_FLUKA [DBID]
AI3-52332 [DBID]
BRN 1361446 [DBID]
BRN 1719693 [DBID]
CCRIS 2458 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.1064 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32199]
    • Safety:

      20/21/22 Novochemy [NC-32199]
      20/21/36/37/39 Novochemy [NC-32199]
      GHS07; GHS09 Novochemy [NC-32199]
      H332; H403 Novochemy [NC-32199]
      P332+P313; P305+P351+P338 Novochemy [NC-32199]
      TBC SynQuest 1300-5-E0
      Warning Novochemy [NC-32199]
      Xn Novochemy [NC-32199]
  • Gas Chromatography
    • Retention Index (Kovats):

      877 (estimated with error: 72) NIST Spectra mainlib_72921, mainlib_20602, replib_2405, replib_114603, replib_229214, replib_237925
    • Retention Index (Normal Alkane):

      898.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 110576; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      895.3 (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: 110576; 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
      1481.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 110576; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      930 (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: 110576; 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: 1.1±0.1 g/cm3
Boiling Point: 155.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.459
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.82
ACD/KOC (pH 5.5): 316.17
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.82
ACD/KOC (pH 7.4): 316.17
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 110.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -48 deg C
    BP  (exp database):  152.5 deg C
    VP  (exp database):  4.09E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  580.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  850 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)
     Water Sol (Exper. database match) =  580 mg/L (25 deg C)
        Exper. Ref:  ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  929.99 mg/L
    Wat Sol (Exper. database match) =  850.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)
    Wat Sol (Exper. database match) =  580.00
       Exper. Ref:  ALBANESE,V ET AL. (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-002  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
   Exper Database: 6.64E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -0.459  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 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):  545 Pa (4.09 mm Hg)
  Log Koa (Koawin est  ): 3.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-009 
       Octanol/air (Koa) model:  2.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-007 
       Mackay model           :  4.4E-007 
       Octanol/air (Koa) model:  2.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2865 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.6762 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.407 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.301 (BCF = 20)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000664 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.127  hours
    Half-Life from Model Lake :      116.9  hours   (4.873 days)

 Removal In Wastewater Treatment:
    Total removal:              24.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:               21.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             7.56         1000       
   Water     23.9            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 410 hr




                    

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