ChemSpider 2D Image | tutin | C15H18O6

tutin

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID10252021

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aS,1bR,2S,5R,6S,6aR,7R,7aR,8R)-1b,6-dihydroxy-6a-methyl-8-(prop-1-en-2-yl)hexahydrospiro[2,5-methanooxireno[3,4]cyclopenta[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one
(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-Dihydroxy-12-isopropenyl-7-methyl-11H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxiran]-11-one [ACD/IUPAC Name]
(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-Dihydroxy-7-methyl-12-(prop-1-en-2-yl)-11H-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxiran]-11-one
[1aS-(1aa,1bb,2b,5b,6a,6ab,7b,7aa,8S*)]-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2'-oxiran)-3(2H)-one
2571-22-4 [RN]
B69P754702
CORIARIA LACTONE
tutin [Wiki]
UNII:B69P754702
(1aS-(1aα,1bβ,2β,5β,6α,6aβ,7β,7aα,8S*))-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2α H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09570 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 550.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 212.6±23.6 °C
Index of Refraction: 1.637
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.70
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.70
Polar Surface Area: 92 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 192.5±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  8572
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1154e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -12.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3062
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6548
   Biowin6 (MITI Non-Linear Model):   0.1211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5660
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6977 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+011  hours   (1.654E+010 days)
    Half-Life from Model Lake : 4.331E+012  hours   (1.805E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85e-006       3.13         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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