ChemSpider 2D Image | 1-[(3R,4S)-4-(1-Cyclohexen-1-yl)-2,2,5,5-tetramethyl-3-hexanyl]cyclohexene | C22H38

1-[(3R,4S)-4-(1-Cyclohexen-1-yl)-2,2,5,5-tetramethyl-3-hexanyl]cyclohexene

  • Molecular FormulaC22H38
  • Average mass302.537 Da
  • Monoisotopic mass302.297363 Da
  • ChemSpider ID4937837

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3R,4S)-4-(1-Cyclohexen-1-yl)-2,2,5,5-tetramethyl-3-hexanyl]cyclohexen [German] [ACD/IUPAC Name]
1-[(3R,4S)-4-(1-Cyclohexen-1-yl)-2,2,5,5-tetramethyl-3-hexanyl]cyclohexene [ACD/IUPAC Name]
1-[(3R,4S)-4-(1-Cyclohexén-1-yl)-2,2,5,5-tétraméthyl-3-hexanyl]cyclohexène [French] [ACD/IUPAC Name]
Cyclohexene, 1-[(1R,2S)-2-(1-cyclohexen-1-yl)-1-(1,1-dimethylethyl)-3,3-dimethylbutyl]- [ACD/Index Name]
meso-3,4-Di-1-cyclohexen-1-yl-2,2,5,5-tetramethylhexane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 378.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.2±0.8 kJ/mol
Flash Point: 177.9±14.4 °C
Index of Refraction: 1.497
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1020029.25
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1020029.25
Polar Surface Area: 0 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 337.3±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) =  10.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000129  (Modified Grain method)
    Subcooled liquid VP: 0.000503 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.272e-006
       log Kow used: 10.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.188E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.23  (KowWin est)
  Log Kaw used:  2.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2357
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.1044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0186
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7487
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5364
     BioHC Half-Life (days)     : 343.8380

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0671 Pa (0.000503 mm Hg)
  Log Koa (Koawin est  ): 7.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-005 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.9212 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+006
      Log Koc:  6.052 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.92 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.775  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00265         0.258        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.6            2.88e+003    1000       
   Sediment  69              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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