ChemSpider 2D Image | Chloroprene | C4H5Cl

Chloroprene

  • Molecular FormulaC4H5Cl
  • Average mass88.535 Da
  • Monoisotopic mass88.007980 Da
  • ChemSpider ID29102

More details:

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

Chloroprene [Wiki]
1,3-Butadiene, 2-chloro- [ACD/Index Name]
126-99-8 [RN]
204-818-0 [EINECS]
2-Chloor-1,3-butadieen [Dutch]
2-Chlor-1,3-butadien [German] [ACD/IUPAC Name]
2-Chlorbuta-1,3-dien [German]
2-CHLORO-1,3-BUTADIENE [ACD/IUPAC Name]
2-Chloro-1,3-butadiène [French] [ACD/IUPAC Name]
2-chlorobuta-1,3-diene
More...

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

42L93DWV3A [DBID]
205397_ALDRICH [DBID]
205400_ALDRICH [DBID]
CCRIS 873 [DBID]
HSDB 1618 [DBID]
NSC 18589 [DBID]
NSC18589 [DBID]
UN1991 [DBID]
UNII:42L93DWV3A [DBID]
UNII-42L93DWV3A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless liquid with a pungent, ether-like odor. NIOSH EI9625000

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH EI9625000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH EI9625000

    • Symptoms:

      Irritation eyes, skin, respiratory system; anxiety, irritability; dermatitis; alopecia; reproductive effects; [potential occupational carcinogen] NIOSH EI9625000

    • Target Organs:

      Eyes, skin, respiratory system, reproductive system Cancer Site [lung & skin cancer] NIOSH EI9625000

    • Incompatibility:

      Peroxides & other oxidizers [Note: Polymerizes at room temperature unless inhibited with antioxidants.] NIOSH EI9625000

    • 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 EI9625000

    • Exposure Limits:

      NIOSH REL : Ca C 1 ppm (3.6 mg/m 3 ) [15-minute] See Appendix A OSHA PEL ?: TWA 25 ppm (90 mg/m 3 ) [skin] NIOSH EI9625000
  • Gas Chromatography

    • Retention Index (Kovats):

      552 (estimated with error: 72) NIST Spectra mainlib_133321, replib_695, replib_164247

    • Retention Index (Normal Alkane):

      572 (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: 126998; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 126998; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      557 (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: 126998; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 59.4±0.0 °C at 760 mmHg
Vapour Pressure: 214.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: -8.8±14.1 °C
Index of Refraction: 1.429
Molar Refractivity: 24.7±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): 2.21
ACD/BCF (pH 5.5): 28.16
ACD/KOC (pH 5.5): 379.50
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.16
ACD/KOC (pH 7.4): 379.50
Polar Surface Area: 0 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 95.9±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  215  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -130 deg C
    BP  (exp database):  59.4 deg C
    VP  (exp database):  2.16E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  874.9
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  836.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.863E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  0.361  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5940
   Biowin2 (Non-Linear Model)     :   0.4747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4808
   Biowin6 (MITI Non-Linear Model):   0.3712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4538
 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):  2.88E+004 Pa (216 mm Hg)
  Log Koa (Koawin est  ): 2.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-010 
       Octanol/air (Koa) model:  3.62E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-009 
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  2.9E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0500 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.05E-009 (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 = 1.244 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0561 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       0.97  hours   (58.20 min)
    Half-Life from Model Lake :      89.48  hours   (3.728 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.62  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.13  percent
    Total to Air:               94.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.2            11.1         1000       
   Water     77.8            360          1000       
   Soil      7.4             720          1000       
   Sediment  0.569           3.24e+003    0          
     Persistence Time: 79.2 hr

Click to predict properties on the Chemicalize site


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