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ChemSpider 2D Image | 1,5,5-Trimethyl-3-methylenecyclohexene | C10H16

1,5,5-Trimethyl-3-methylenecyclohexene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID123562

More details:






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

1,5,5-Trimethyl-3-methylencyclohexen [German] [ACD/IUPAC Name]
1,5,5-Trimethyl-3-methylenecyclohexene [ACD/IUPAC Name]
1,5,5-Triméthyl-3-méthylènecyclohexène [French] [ACD/IUPAC Name]
1,5,5-trimethyl-3-methylidenecyclohexene
3-Methylene-1,5,5-trimethylcyclohexene
Cyclohexene, 1,5,5-trimethyl-3-methylene- [ACD/Index Name]
1,5,5-Trimethyl-3-methylene-1-cyclohexene
1,5,5-TRIMETHYL-3-METHYLIDENECYCLOHEX-1-ENE
16609-28-2 [RN]
3-methyl ene-1,5,5-trimethyl cyclohexene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±7.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.3±0.8 kJ/mol
Flash Point: 39.2±13.0 °C
Index of Refraction: 1.468
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1175.09
ACD/KOC (pH 5.5): 5484.75
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1175.09
ACD/KOC (pH 7.4): 5484.75
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.1±5.0 dyne/cm
Molar Volume: 163.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.046
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-001  atm-m3/mole
   Group Method:   4.99E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  1.102  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4337
   Biowin6 (MITI Non-Linear Model):   0.4033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0313
     BioHC Half-Life (days)     :  10.7463

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  431 Pa (3.23 mm Hg)
  Log Koa (Koawin est  ): 3.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-009 
       Octanol/air (Koa) model:  1.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-007 
       Mackay model           :  5.57E-007 
       Octanol/air (Koa) model:  9.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7682 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 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): 4.04E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.013 

 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 = 2.988 (BCF = 973.2)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.205  hours
    Half-Life from Model Lake :        111  hours   (4.626 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.77  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    45.40  percent
    Total to Air:               51.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0339          0.228        1000       
   Water     11.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 652 hr




                    

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