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ChemSpider 2D Image | 1,2-Dimethylenecyclohexane | C8H12

1,2-Dimethylenecyclohexane

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID121389

More details:






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

1,2-Bis(methylene)cyclohexane [ACD/IUPAC Name]
1,2-Dimethylencyclohexan [German] [ACD/IUPAC Name]
1,2-Dimethylenecyclohexane
1,2-Dimethylene-cyclohexane
1,2-Diméthylènecyclohexane [French] [ACD/IUPAC Name]
2819-48-9 [RN]
Cyclohexane, 1,2-bis(methylene)- [ACD/Index Name]
1,2-bismethylenecyclohexane
1,2-dimethylidenecyclohexane
37343-83-2 [RN]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 134.6±7.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.8 kJ/mol
Flash Point: 17.5±13.0 °C
Index of Refraction: 1.459
Molar Refractivity: 36.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.89
ACD/KOC (pH 5.5): 1565.56
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.89
ACD/KOC (pH 7.4): 1565.56
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 23.7±5.0 dyne/cm
Molar Volume: 132.2±5.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.35
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-001  atm-m3/mole
   Group Method:   1.77E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.6136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8183
     BioHC Half-Life (days)     :   6.5809

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 3.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  4.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  3.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1237 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (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 = 2.378 (BCF = 238.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.096  hours
    Half-Life from Model Lake :      99.17  hours   (4.132 days)

 Removal In Wastewater Treatment:
    Total removal:              89.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    19.05  percent
    Total to Air:               70.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.273           0.815        1000       
   Water     23.1            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.95            3.24e+003    0          
     Persistence Time: 267 hr




                    

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