ChemSpider 2D Image | (6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one | C14H16O2

(6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one

  • Molecular FormulaC14H16O2
  • Average mass216.276 Da
  • Monoisotopic mass216.115036 Da
  • ChemSpider ID324633
  • defined stereocentres - 1 of 1 defined stereocentres


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

(6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-on [German] [ACD/IUPAC Name]
(6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one [ACD/IUPAC Name]
(6'R)-6'-Hydroxy-2',4',6'-triméthylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclopropane-1,5'-[5H]inden]-7'(6'H)-one, 6'-hydroxy-2',4',6'-trimethyl-, (6'R)- [ACD/Index Name]
()-acylfulvene
(-)-acylfulvene
125392-76-9 [RN]
Acylfulvene [Wiki]

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

NCI60_011189 [DBID]
NSC633555 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 437.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 186.3±18.3 °C
Index of Refraction: 1.604
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.55
ACD/KOC (pH 5.5): 270.54
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.55
ACD/KOC (pH 7.4): 270.54
Polar Surface Area: 37 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 178.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-006  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  100.7
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.754E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2835
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3747
   Biowin6 (MITI Non-Linear Model):   0.1827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8501
 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):  0.00244 Pa (1.83E-005 mm Hg)
  Log Koa (Koawin est  ): 7.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  4.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0425 
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  0.000328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3072 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.79
      Log Koc:  1.791 

 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 = 2.062 (BCF = 115.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.8  hours   (6.368 days)
    Half-Life from Model Lake :       1790  hours   (74.6 days)

 Removal In Wastewater Treatment:
    Total removal:              15.50  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.02  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0426          0.913        1000       
   Water     17.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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