ChemSpider 2D Image | MFCD09866473 | C7H10

MFCD09866473

  • Molecular FormulaC7H10
  • Average mass94.154 Da
  • Monoisotopic mass94.078247 Da
  • ChemSpider ID122548

More details:






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

1,4-Cycloheptadien [German] [ACD/IUPAC Name]
1,4-Cycloheptadiene [ACD/Index Name] [ACD/IUPAC Name]
1,4-Cycloheptadiène [French] [ACD/IUPAC Name]
7161-35-5 [RN]
MFCD09866473
cyclohepta-1,4-diene

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

  • Gas Chromatography
    • Retention Index (Kovats):

      784 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 42.5 C; CAS no: 7161355; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 122.7±15.0 °C at 760 mmHg
Vapour Pressure: 16.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.6±0.8 kJ/mol
Flash Point: 6.3±15.7 °C
Index of Refraction: 1.480
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.74
ACD/KOC (pH 5.5): 748.63
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.74
ACD/KOC (pH 7.4): 748.63
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 110.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.71
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-001  atm-m3/mole
   Group Method:   1.90E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.489
      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)    :   0.5160
   Biowin6 (MITI Non-Linear Model):   0.6527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1820
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7295
     BioHC Half-Life (days)     :   5.3643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.16E+003 Pa (16.2 mm Hg)
  Log Koa (Koawin est  ): 2.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-009 
       Octanol/air (Koa) model:  7.57E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-008 
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  6.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0316 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 8.06E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.792 (BCF = 61.98)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.02  hours
    Half-Life from Model Lake :      92.49  hours   (3.854 days)

 Removal In Wastewater Treatment:
    Total removal:              88.46  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.59  percent
    Total to Air:               83.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.453           0.525        1000       
   Water     49.2            360          1000       
   Soil      49.1            720          1000       
   Sediment  1.3             3.24e+003    0          
     Persistence Time: 126 hr




                    

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