ChemSpider 2D Image | (1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol | C15H26O

(1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID10050488

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol [ACD/IUPAC Name]
(1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol [German] [ACD/IUPAC Name]
(1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-Tétraméthyldécahydro-1H-cyclopropa[e]azulén-4-ol [French] [ACD/IUPAC Name]
1H-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (1aS,4R,4aR,7R,7aS,7bR)- [ACD/Index Name]
(1aS,4R,4aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
1212399-39-7 [RN]

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

ZINC04081998 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 293.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±6.0 kJ/mol
    Flash Point: 123.1±10.9 °C
    Index of Refraction: 1.492
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2271.21
    ACD/KOC (pH 5.5): 8790.33
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2271.21
    ACD/KOC (pH 7.4): 8790.33
    Polar Surface Area: 20 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 231.0±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-005  (Modified Grain method)
    MP  (exp database):  105 deg C
    BP  (exp database):  292 deg C
    Subcooled liquid VP: 0.000225 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):  11.98
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.061E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4335
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 7.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  2.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2172 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 2.867 (BCF = 735.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      411.4  hours   (17.14 days)
    Half-Life from Model Lake :       4613  hours   (192.2 days)

 Removal In Wastewater Treatment:
    Total removal:              62.68  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.07  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.408           12.7         1000       
   Water     14.3            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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