ChemSpider 2D Image | (7R)-7-Isopropenyl-4a-methyl-1-methylenedecahydro-2-naphthalenol | C15H24O

(7R)-7-Isopropenyl-4a-methyl-1-methylenedecahydro-2-naphthalenol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4477090

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(7R)-7-Isopropenyl-4a-methyl-1-methylendecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(7R)-7-Isopropényl-4a-méthyl-1-méthylènedécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(7R)-7-Isopropenyl-4a-methyl-1-methylenedecahydro-2-naphthalenol [ACD/IUPAC Name]
2-Naphthalenol, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, (7R)- [ACD/Index Name]
Isocyperol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.7±6.0 kJ/mol
Flash Point: 128.8±17.1 °C
Index of Refraction: 1.507
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 887.19
ACD/KOC (pH 5.5): 4485.29
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 887.19
ACD/KOC (pH 7.4): 4485.29
Polar Surface Area: 20 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 33.5±5.0 dyne/cm
Molar Volume: 228.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  8.124
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -3.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6174
   Biowin2 (Non-Linear Model)     :   0.3261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4469
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3003
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 7.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5303 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1146
      Log Koc:  3.059 

 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 = 3.028 (BCF = 1068)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.13  hours   (1.755 days)
    Half-Life from Model Lake :        584  hours   (24.34 days)

 Removal In Wastewater Treatment:
    Total removal:              72.13  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.21  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.07            1.75         1000       
   Water     12.3            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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