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ChemSpider 2D Image | 5,6-dihydrotoluene | C7H10

5,6-dihydrotoluene

  • Molecular FormulaC7H10
  • Average mass94.154 Da
  • Monoisotopic mass94.078247 Da
  • ChemSpider ID108613

More details:






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

1,3-Cyclohexadiene, 1-methyl- [ACD/Index Name]
1489-56-1 [RN]
1-Methyl-1,3-cyclohexadien [German] [ACD/IUPAC Name]
1-Methyl-1,3-cyclohexadiene [ACD/IUPAC Name]
1-Méthyl-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
1-Methylcyclohexa-1,3-diene
216-071-8 [EINECS]
250-269-5 [EINECS]
5,6-dihydrotoluene
Cyclohexadiene, methyl-
More...

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

NZ9H475GT1 [DBID]
NSC560 [DBID]
UNII:NZ9H475GT1 [DBID]
UNII-NZ9H475GT1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      773 (estimated with error: 39) NIST Spectra mainlib_298960
      771 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 1489561; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      791 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; CAS no: 1489561; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Normal alkane RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 115.8±7.0 °C at 760 mmHg
Vapour Pressure: 22.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±0.8 kJ/mol
Flash Point: 4.0±13.0 °C
Index of Refraction: 1.481
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.62
ACD/KOC (pH 5.5): 1401.17
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.62
ACD/KOC (pH 7.4): 1401.17
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 111.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.36
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  604.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-001  atm-m3/mole
   Group Method:   1.65E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.695E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  0.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4905
   Biowin6 (MITI Non-Linear Model):   0.5952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2959
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5505
     BioHC Half-Life (days)     :   3.5523

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.57E+003 Pa (19.3 mm Hg)
  Log Koa (Koawin est  ): 2.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-009 
       Octanol/air (Koa) model:  8.87E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-008 
       Mackay model           :  9.33E-008 
       Octanol/air (Koa) model:  7.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4336 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.77E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.836 (BCF = 68.48)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.025  hours
    Half-Life from Model Lake :      92.54  hours   (3.856 days)

 Removal In Wastewater Treatment:
    Total removal:              87.03  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.14  percent
    Total to Air:               81.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           0.228        1000       
   Water     44.4            360          1000       
   Soil      54.2            720          1000       
   Sediment  1.29            3.24e+003    0          
     Persistence Time: 140 hr




                    

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