ChemSpider 2D Image | allyl chloride | C3H5Cl

allyl chloride

  • Molecular FormulaC3H5Cl
  • Average mass76.525 Da
  • Monoisotopic mass76.007980 Da
  • ChemSpider ID13836674

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

allyl chloride [Wiki]
107-05-1 [RN]
1-Propene, 3-chloro- [ACD/Index Name]
203-457-6 [EINECS]
3-Chlor-1-propen [German] [ACD/IUPAC Name]
3-Chloro-1-propene [ACD/IUPAC Name]
3-Chloro-1-propène [French] [ACD/IUPAC Name]
3-Chloroprop-1-ene
Chloropropene, (1Z)-
V2RFT0R50S
More...

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

05890_FLUKA [DBID]
236306_ALDRICH [DBID]
442446_SUPELCO [DBID]
481378_ALDRICH [DBID]
A30702_SIAL [DBID]
BRN 0635704 [DBID]
CCRIS 19 [DBID]
HSDB 178 [DBID]
NCGC00091097-01 [DBID]
NCI-C04615 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor. NIOSH UC7350000
      colourless, light yellow or amber liquid with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but reacts vigorously or violently with a wide variety of materials.Highly flammable. Incompatible with strong oxidizing agents, acids, amines,peroxides, chlorides of iron and aluminium, BF3, aromatic hydrocarbons, Lewis acids, metals,caustics, ammonia, ferric chloride, ethylene imine, ethylenediamine. Heat and light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7800 mg kg-1, IPR-MUS LD50 155 mg kg-1, SKN-RBT LD50 2066 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/21/22-36/37/38-40-48/20-68-50 Alfa Aesar A14330
      16-25-26-36/37-46-61 Alfa Aesar A14330
      2-16-25-26-36/37-46-61 Alfa Aesar A14330
      3 Alfa Aesar A14330
      Danger Alfa Aesar A14330
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14330
      H225-H341-H351-H373-H400-H302-H312-H332-H315-H319-H335 Alfa Aesar A14330
      Highly Flammable/Harmful/Irritant/Mutagenic/Carcinogenic/Lachrymatory/Keep Cold SynQuest 1300-5-10
      highly Flammable/Irritant/Harmful/Very toxic to aquatic life SynQuest 1300-5-10, 155
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14330
      R11,R18,R20/21/22,RR36/37/38,R40,R48,R50,R68 SynQuest 1300-5-10, 155
      S16,S23,S24/25,S29,S33,S36/37,S45,S61 SynQuest 1300-5-10, 155
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UC7350000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UC7350000
    • Symptoms:

      Irritation eyes, skin, nose, mucous membrane; pulmonary edema; in animals: liver, kidney injury NIOSH UC7350000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys NIOSH UC7350000
    • Incompatibility:

      Strong oxidizers, acids, amines, iron & aluminum chlorides, magnesium, zinc NIOSH UC7350000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH UC7350000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (3 mg/m 3 ) ST 2 ppm (6 mg/m 3 ) OSHA PEL ?: TWA 1 ppm (3 mg/m 3 ) NIOSH UC7350000
  • Gas Chromatography
    • Retention Index (Kovats):

      535 (estimated with error: 72) NIST Spectra mainlib_291300, replib_379, replib_154987, replib_230173
    • Retention Index (Normal Alkane):

      526 (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: 107051; 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: 107051; 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
      527.6 (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: 107051; 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
      518.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 107051; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      524.9 (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: 107051; 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
      498 (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: 107051; 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
      495 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107051; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      500 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 150 C; CAS no: 107051; Active phase: Synachrom; Carrier gas: Helium; Substrate: Synachrom (60-80 mesh); Data type: Normal alkane RI; Authors: Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 21/46(9), 1971, 459-463.) NIST Spectra nist ri
      813.7 (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: 107051; 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):

      516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 107051; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 41.6±9.0 °C at 760 mmHg
Vapour Pressure: 416.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±3.0 kJ/mol
Flash Point: -28.9±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.06
ACD/KOC (pH 5.5): 253.93
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.06
ACD/KOC (pH 7.4): 253.93
Polar Surface Area: 0 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 20.1±3.0 dyne/cm
Molar Volume: 84.5±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  61.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -134.5 deg C
    BP  (exp database):  45.1 deg C
    VP  (exp database):  3.68E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2968
       log Kow used: 1.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3370 mg/L (25 deg C)
        Exper. Ref:  DILLING,WL (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2919.6 mg/L
    Wat Sol (Exper. database match) =  3370.00
       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 :   3.41E-002  atm-m3/mole
   Group Method:   9.30E-003  atm-m3/mole
   Exper Database: 1.10E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -0.347  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.5479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.91E+004 Pa (368 mm Hg)
  Log Koa (Koawin est  ): 2.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-011 
       Octanol/air (Koa) model:  4.65E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-009 
       Mackay model           :  4.89E-009 
       Octanol/air (Koa) model:  3.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3429 E-12 cm3/molecule-sec
      Half-Life =     0.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.788 (BCF = 6.136)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9393  hours   (56.36 min)
    Half-Life from Model Lake :       83.6  hours   (3.483 days)

 Removal In Wastewater Treatment:
    Total removal:              81.22  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.76  percent
    Total to Air:               80.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.9            13.9         1000       
   Water     73.5            360          1000       
   Soil      10.4            720          1000       
   Sediment  0.241           3.24e+003    0          
     Persistence Time: 85 hr




                    

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