ChemSpider 2D Image | 4-(2,5-Dimethoxybenzyl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene | C23H34O2

4-(2,5-Dimethoxybenzyl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID2917359

More details:






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

4-(2,5-Diméthoxybenzyl)-3,4,8,8a-tétraméthyl-1,2,3,4,4a,5,6,8a-octahydronaphtalène [French] [ACD/IUPAC Name]
4-(2,5-Dimethoxybenzyl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene [ACD/IUPAC Name]
4-(2,5-Dimethoxybenzyl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1-[(2,5-dimethoxyphenyl)methyl]-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl- [ACD/Index Name]
1,4-dimethoxy-2-[(2,3,6,7-tetramethylbicyclo[4.4.0]dec-7-en-2-yl)methyl]benzene
4-(2,5-DIMETHOXYBENZYL)-3,4,8,8α-TETRA-METHYL-1,2,3,4,4α,5,6,8α-OCTAHYDRONAPHTHALENE
55035-55-7 [RN]
LABOTEST-BB LT00239234

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 138.6±22.7 °C
Index of Refraction: 1.513
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 280625.91
ACD/KOC (pH 5.5): 276276.69
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 280625.91
ACD/KOC (pH 7.4): 276276.69
Polar Surface Area: 18 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 349.2±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-007  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  0.0007676
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5351
   Biowin2 (Non-Linear Model)     :   0.4433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8269  (months      )
   Biowin4 (Primary Survey Model) :   3.1324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8365
 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):  0.00127 Pa (9.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0788 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5000 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.327E+005
      Log Koc:  5.636 

 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 = 3.248 (BCF = 1768)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6.77  hours
    Half-Life from Model Lake :        229  hours   (9.543 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0119          1.18         1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr




                    

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