ChemSpider 2D Image | illudin M | C15H20O3

illudin M

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID91346

More details:

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

illudin M
3',6'-Dihydroxy-2',2',4',6'-tetramethyl-2',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'(6'H)-on [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-2',2',4',6'-tetramethyl-2',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'(6'H)-one [ACD/IUPAC Name]
3',6'-Dihydroxy-2',2',4',6'-tétraméthyl-2',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'(6'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 2',3'-dihydro-3',6'-dihydroxy-2',2',4',6'-tetramethyl- [ACD/Index Name]
1146-04-9 [RN]
BRN 2286081
CCRIS 3539
Illudine M
NSC 400978
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0ASO6A4L61 [DBID]
C09687 [DBID]
DR-15977 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±6.0 kJ/mol
Flash Point: 241.5±25.2 °C
Index of Refraction: 1.593
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 166.99
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 166.99
Polar Surface Area: 58 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 199.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 6.54E-007 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):  67.05
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2431
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1515  (months      )
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5148
   Biowin6 (MITI Non-Linear Model):   0.2389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0181
 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):  8.72E-005 Pa (6.54E-007 mm Hg)
  Log Koa (Koawin est  ): 7.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.1826 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.261 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.644 (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 = 1.605 (BCF = 40.3)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2302  hours   (95.93 days)
    Half-Life from Model Lake : 2.525E+004  hours   (1052 days)

 Removal In Wastewater Treatment:
    Total removal:               5.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0142          0.441        1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.401           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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