ChemSpider 2D Image | 2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-1,3-dimethoxy-5-pentylbenzene | C23H34O2

2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-1,3-dimethoxy-5-pentylbenzene

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID2339454
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-1,3-dimethoxy-5-pentylbenzene [ACD/IUPAC Name]
2-[(1R,6R)-6-Isopropényl-3-méthyl-2-cyclohexén-1-yl]-1,3-diméthoxy-5-pentylbenzène [French] [ACD/IUPAC Name]
2-[(1R,6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-1,3-dimethoxy-5-pentylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3-dimethoxy-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- [ACD/Index Name]
[1242-67-7]
1,?3-?DIMETHOXY-?2-?[(1R,?6R)-?3-?METHYL-?6-?(1-?METHYLETHENYL)-?2-?CYCLOHEXEN-?1-?YL]-?5-?PENTYL-?BENZENE
1,3-DIMETHOXY-2-((1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL)-5-PENTYL-BENZENE
1,3-dimethoxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
1242-67-7 [RN]
22198-90-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 143.3±28.3 °C
Index of Refraction: 1.508
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 7.59
ACD/BCF (pH 5.5): 343978.25
ACD/KOC (pH 5.5): 319611.19
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 343978.25
ACD/KOC (pH 7.4): 319611.19
Polar Surface Area: 18 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 357.8±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) =  9.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-007  (Modified Grain method)
    Subcooled liquid VP: 5.89E-006 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):  0.0001085
       log Kow used: 9.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  -1.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0661
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2553
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2607
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000785 Pa (5.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.4053 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.791 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.291E+005
      Log Koc:  5.724 

 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 = 1.885 (BCF = 76.67)
       log Kow used: 9.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000368 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.833  hours
    Half-Life from Model Lake :      207.9  hours   (8.663 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00517         0.335        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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