ChemSpider 2D Image | (1S,2R,4aR)-1-[(3E)-5-Methoxy-3-methyl-3-penten-1-yl]-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene | C21H36O

(1S,2R,4aR)-1-[(3E)-5-Methoxy-3-methyl-3-penten-1-yl]-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID9647058

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4aR)-1-[(3E)-5-Méthoxy-3-méthyl-3-pentén-1-yl]-1,2,5,5-tétraméthyl-1,2,3,4,4a,5,6,7-octahydronaphtalène [French] [ACD/IUPAC Name]
(1S,2R,4aR)-1-[(3E)-5-Methoxy-3-methyl-3-penten-1-yl]-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene [ACD/IUPAC Name]
(1S,2R,4aR)-1-[(3E)-5-Methoxy-3-methyl-3-penten-1-yl]-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1-[(3E)-5-methoxy-3-methyl-3-penten-1-yl]-1,2,5,5-tetramethyl-, (1S,2R,4aR)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 376.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 168.7±6.8 °C
Index of Refraction: 1.494
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 159633.33
ACD/KOC (pH 5.5): 184489.91
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 159633.33
ACD/KOC (pH 7.4): 184489.91
Polar Surface Area: 9 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 330.8±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000301 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):  0.00251
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.253E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  0.206  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1126
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.0918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0373
 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):  0.0401 Pa (0.000301 mm Hg)
  Log Koa (Koawin est  ): 7.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-005 
       Octanol/air (Koa) model:  9.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00269 
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.00077 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.9520 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.00432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.932E+004
      Log Koc:  4.841 

 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 = 3.711 (BCF = 5142)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0393 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.807  hours
    Half-Life from Model Lake :        166  hours   (6.918 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00405         0.386        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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