ChemSpider 2D Image | Alismoxide | C15H26O2

Alismoxide

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID9163537

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aR,4R,8aS)-7-Isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-azulendiol [German] [ACD/IUPAC Name]
(1S,3aR,4R,8aS)-7-Isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-azulenediol [ACD/IUPAC Name]
(1S,3aR,4R,8aS)-7-Isopropyl-1,4-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-azulènediol [French] [ACD/IUPAC Name]
1,4-Azulenediol, 1,2,3,3a,4,5,6,8a-octahydro-1,4-dimethyl-7-(1-methylethyl)-, (1S,3aR,4R,8aS)- [ACD/Index Name]
87701-68-6 [RN]
Alismoxide
(+)-Alismoxide
(1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
(1S,3aR,4R,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-1,4-diol
[87701-68-6] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 343.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.0±6.0 kJ/mol
Flash Point: 153.9±22.5 °C
Index of Refraction: 1.514
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: 3.42
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.82
ACD/KOC (pH 5.5): 1662.95
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.82
ACD/KOC (pH 7.4): 1662.95
Polar Surface Area: 40 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 232.6±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):  326.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.630E-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)         :   0.2662
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.1969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7912
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 8.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6420 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 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): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.09
      Log Koc:  1.700 

 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       0.0149          0.499        1000       
   Water     14.1            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  1.86            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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