ChemSpider 2D Image | (1R,2S,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-1,2-azulenediol | C15H26O2

(1R,2S,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-1,2-azulenediol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID8552378

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-1,2-azulendiol [German] [ACD/IUPAC Name]
(1R,2S,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-1,2-azulenediol [ACD/IUPAC Name]
(1R,2S,3aS,8aR)-1-Isopropyl-3a,6-diméthyl-1,2,3,3a,4,7,8,8a-octahydro-1,2-azulènediol [French] [ACD/IUPAC Name]
(1R,2S,3aS,8aR)-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulene-1,2-diol
1,2-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,2S,3aS,8aR)- [ACD/Index Name]
(1R,2S,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-azulene-1,2-diol
105772-90-5 [RN]

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

Caf-603 [DBID]
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture bro th of <ital>Gliocladium virens</ital> and exhibits antifungal activity. ChEBI CHEBI:65546
      A sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture bro th of Gliocladium virens and exhibits antifungal activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65546, CHEBI:65546

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 139.9±22.5 °C
Index of Refraction: 1.524
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.38
ACD/KOC (pH 5.5): 1562.79
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.38
ACD/KOC (pH 7.4): 1562.79
Polar Surface Area: 40 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 229.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  19.96
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-006  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -4.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4249
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3603
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6584
 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):  0.00109 Pa (8.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0903 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2542 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.26
      Log Koc:  1.734 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      862.5  hours   (35.94 days)
    Half-Life from Model Lake :       9538  hours   (397.4 days)

 Removal In Wastewater Treatment:
    Total removal:              17.56  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0219          0.486        1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.92            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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