ChemSpider 2D Image | (1S,3aR,4S,8aR)-7-Isopropyl-4-methoxy-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol | C16H28O2

(1S,3aR,4S,8aR)-7-Isopropyl-4-methoxy-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID8167992

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aR,4S,8aR)-7-Isopropyl-4-methoxy-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol [German] [ACD/IUPAC Name]
(1S,3aR,4S,8aR)-7-Isopropyl-4-methoxy-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol [ACD/IUPAC Name]
(1S,3aR,4S,8aR)-7-Isopropyl-4-méthoxy-1,4-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulénol [French] [ACD/IUPAC Name]
1-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4-methoxy-1,4-dimethyl-7-(1-methylethyl)-, (1S,3aR,4S,8aR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 328.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 121.2±22.1 °C
Index of Refraction: 1.501
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 805.84
ACD/KOC (pH 5.5): 4186.92
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 805.84
ACD/KOC (pH 7.4): 4186.92
Polar Surface Area: 29 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 35.2±5.0 dyne/cm
Molar Volume: 254.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 5.32E-005 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):  30.39
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0878
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2085  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1280
 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):  0.00709 Pa (5.32E-005 mm Hg)
  Log Koa (Koawin est  ): 8.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  0.000167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3826 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179
      Log Koc:  2.253 

 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 = 2.355 (BCF = 226.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2770  hours   (115.4 days)
    Half-Life from Model Lake : 3.035E+004  hours   (1265 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0143          0.5          1000       
   Water     13.5            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  3.76            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement