ChemSpider 2D Image | Pent-2-ene | C5H10

Pent-2-ene

  • Molecular FormulaC5H10
  • Average mass70.133 Da
  • Monoisotopic mass70.078247 Da
  • ChemSpider ID12065

More details:






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

261-403-7 [EINECS]
2-Penten [German] [ACD/IUPAC Name]
2-Pentene [ACD/Index Name] [ACD/IUPAC Name]
2-Pentène [French] [ACD/IUPAC Name]
Methyl butene
Pent-2-ene [Wiki]
β-n-Amylene
β-n-Amylene
(2E)-2-Pentene [ACD/IUPAC Name]
(E)-2-Pentene
More...

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

143774_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable - note low boiling pointand low flash point. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar A17736
      16-23-36-62 Alfa Aesar A17736
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17736
      Safety glasses, good ventilation. Remove all sources of ignition fromworking area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      503 (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: 60 C; End T: 250 C; End time: 20 min; CAS no: 109682; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cievelier, L.; Loiseau, A.-M., Characterization of volatile compounds of French and Spanish virgin olive oil by HS-SPME: identification of quality-freshness markers, Food Chem., 88, 2004, 151-157.) NIST Spectra nist ri
      522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 109682; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri
      505 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 109682; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      558 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 10 min; CAS no: 109682; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 65(1), 2000, 34-39.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 37.5±3.0 °C at 760 mmHg
Vapour Pressure: 484.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.1±0.8 kJ/mol
Flash Point: -45.6±0.0 °C
Index of Refraction: 1.398
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.60
ACD/KOC (pH 5.5): 577.39
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.60
ACD/KOC (pH 7.4): 577.39
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 104.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  507  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140.2 deg C
    BP  (exp database):  36.3 deg C
    VP  (exp database):  5.06E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  245.1
       log Kow used: 2.58 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  203 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  203 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,W (1981)
     Water Sol (Exper. database match) =  203 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.75 mg/L
    Wat Sol (Exper. database match) =  203.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  203.00
       Exper. Ref:  MACKAY,D & SHIU,W (1981)
    Wat Sol (Exper. database match) =  203.00
       Exper. Ref:  YAWS,CL ET AL (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-001  atm-m3/mole
   Group Method:   2.62E-001  atm-m3/mole
   Exper Database: 2.40E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  0.973  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3425  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2382
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3491
     BioHC Half-Life (days)     :   2.2342

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.75E+004 Pa (506 mm Hg)
  Log Koa (Koawin est  ): 1.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-011 
       Octanol/air (Koa) model:  9.93E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-009 
       Mackay model           :  3.56E-009 
       Octanol/air (Koa) model:  7.94E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6373 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.2373 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.227 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.58E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 1.288 (BCF = 19.41)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.24 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8567  hours   (51.40 min)
    Half-Life from Model Lake :      79.57  hours   (3.315 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.94  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               97.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            0.711        1000       
   Water     93.9            208          1000       
   Soil      3.9             416          1000       
   Sediment  0.621           1.87e+003    0          
     Persistence Time: 52 hr




                    

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