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ChemSpider 2D Image | 4-Isopropenyl-1,3,3,5,5-pentamethylcyclohexene | C14H24

4-Isopropenyl-1,3,3,5,5-pentamethylcyclohexene

  • Molecular FormulaC14H24
  • Average mass192.340 Da
  • Monoisotopic mass192.187805 Da
  • ChemSpider ID151196

More details:






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

4-Isopropenyl-1,3,3,5,5-pentamethylcyclohexen [German] [ACD/IUPAC Name]
4-Isopropenyl-1,3,3,5,5-pentamethylcyclohexene [ACD/IUPAC Name]
4-Isopropényl-1,3,3,5,5-pentaméthylcyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1,3,3,5,5-pentamethyl-4-(1-methylethenyl)- [ACD/Index Name]
3,3,5,5-Tetramethyllimonene
3,3,5,5-TM-limonene
68930-33-6 [RN]
MFCD28053836

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

Density: 0.8±0.1 g/cm3
Boiling Point: 225.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.3±0.8 kJ/mol
Flash Point: 83.2±16.6 °C
Index of Refraction: 1.446
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14528.09
ACD/KOC (pH 5.5): 33181.53
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14528.09
ACD/KOC (pH 7.4): 33181.53
Polar Surface Area: 0 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 240.1±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.245  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03406
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  1.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2881
   Biowin2 (Non-Linear Model)     :   0.0403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.1279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6109
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3536
     BioHC Half-Life (days)     :  22.5724

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.4 Pa (0.228 mm Hg)
  Log Koa (Koawin est  ): 4.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  1.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  1.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3250 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7984
      Log Koc:  3.902 

 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 = 4.359 (BCF = 2.284e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.18 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.416  hours
    Half-Life from Model Lake :      131.7  hours   (5.489 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.05  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    64.37  percent
    Total to Air:               34.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0319          1.15         1000       
   Water     2.67            900          1000       
   Soil      27.2            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 2.37e+003 hr




                    

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