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ChemSpider 2D Image | 1616308 | C8H10

1616308

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID121131

More details:






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

1,3-Cyclopentadiene, 5-(1-methylethylidene)- [ACD/Index Name]
1,3-Cyclopentadiene, 5-isopropylidene-
1616308
2175-91-9 [RN]
5-(1-Methylethylidene)-1,3-cyclopentadiene
5-(1-methylethylidene)cyclopenta-1,3-diene
5-Isopropyliden-1,3-cyclopentadien [German] [ACD/IUPAC Name]
5-Isopropylidene-1,3-cyclopentadiene [ACD/IUPAC Name]
5-Isopropylidène-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
5-Isopropylidenecyclopenta-1,3-diene
More...

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

40288_FLUKA [DBID]
646369_ALDRICH [DBID]
NSC132350 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Flammable/Harmful/Air Sensitive/Light Sensitive/Store under Argon/Store at -20?C SynQuest 1400-1-13
      IRRITANT Matrix Scientific 095294
  • Gas Chromatography
    • Retention Index (Kovats):

      824 (estimated with error: 39) NIST Spectra mainlib_135249, replib_1346, replib_153857
    • Retention Index (Linear):

      858 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 2175919; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) NIST Spectra nist ri
      1170 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 2175919; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr., J. Agric. Food Chem., 53, 2005, 4524-4528.) 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: 157.8±0.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 24.0±13.0 °C
Index of Refraction: 1.522
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.55
ACD/KOC (pH 5.5): 1301.73
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.55
ACD/KOC (pH 7.4): 1301.73
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 117.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.07
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  0.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.4046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2694
     BioHC Half-Life (days)     :   1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E+003 Pa (8.23 mm Hg)
  Log Koa (Koawin est  ): 2.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-009 
       Octanol/air (Koa) model:  2.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.87E-008 
       Mackay model           :  2.19E-007 
       Octanol/air (Koa) model:  1.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6935 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 1.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 2.091 (BCF = 123.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.056  hours
    Half-Life from Model Lake :      97.92  hours   (4.08 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.04  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     9.02  percent
    Total to Air:               88.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.605           0.492        1000       
   Water     66.4            360          1000       
   Soil      29.1            720          1000       
   Sediment  3.85            3.24e+003    0          
     Persistence Time: 92.5 hr




                    

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