ChemSpider 2D Image | (1S,4R,7R,10S)-7-Isopropyl-4,10-dimethyl-11,12-dioxatricyclo[5.3.2.0~1,5~]dodec-5-en-4-ol | C15H24O3

(1S,4R,7R,10S)-7-Isopropyl-4,10-dimethyl-11,12-dioxatricyclo[5.3.2.01,5]dodec-5-en-4-ol

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID9862197

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4R,7R,10S)-7-Isopropyl-4,10-dimethyl-11,12-dioxatricyclo[5.3.2.01,5]dodec-5-en-4-ol [German] [ACD/IUPAC Name]
(1S,4R,7R,10S)-7-Isopropyl-4,10-dimethyl-11,12-dioxatricyclo[5.3.2.01,5]dodec-5-en-4-ol [ACD/IUPAC Name]
(1S,4R,7R,10S)-7-Isopropyl-4,10-diméthyl-11,12-dioxatricyclo[5.3.2.01,5]dodéc-5-én-4-ol [French] [ACD/IUPAC Name]
1H-3a,7-Epidioxyazulen-1-ol, 2,3,4,5,6,7-hexahydro-1,4-dimethyl-7-(1-methylethyl)-, (1R,3aS,4S,7R)- [ACD/Index Name]
(1R,3aS,4S,7R)-1,4-dimethyl-7-(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-3a,7-epidioxyazulen-1-ol
(1S*,4R*,7S*,10S*)- 4-hydroxyguai-5-en-1,7-endoperoxid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486799/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 332.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 155.2±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.74
ACD/KOC (pH 5.5): 1694.60
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.74
ACD/KOC (pH 7.4): 1694.60
Polar Surface Area: 39 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 225.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  29.49
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.026E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0756
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.0233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2127
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1649
 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):  0.00525 Pa (3.94E-005 mm Hg)
  Log Koa (Koawin est  ): 8.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  0.000203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0202 
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9042 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3392
      Log Koc:  3.530 

 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 = 2.367 (BCF = 232.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3288  hours   (137 days)
    Half-Life from Model Lake :   3.6E+004  hours   (1500 days)

 Removal In Wastewater Treatment:
    Total removal:              29.17  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0669          2.53         1000       
   Water     13.3            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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