ChemSpider 2D Image | (1S,2'R,3a'R,4'S,6S,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate | C17H22O7

(1S,2'R,3a'R,4'S,6S,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID9177435
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2'R,3a'R,4'S,6S,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate [ACD/IUPAC Name]
Spiro[cyclohex-4-ene-1,3'(7'H)-[2H]furo[2,3-c]pyran]-3,7'-dione, 2-(acetyloxy)-3'a,4',5',7'a-tetrahydro-2'-hydroxy-2',4,4'-trimethyl-, (1S,2S,2'R,3a'R,4'S,7a'S)- [ACD/Index Name]
[486430-93-7]
486430-93-7 [RN]
MFCD20260764
O-Acetylcyclocalopin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 187.2±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.46
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.46
Polar Surface Area: 99 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 255.4±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.03E-009 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):  1.871e+004
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3142.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.948E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -13.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2264
   Biowin2 (Non-Linear Model)     :   0.2757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7445
   Biowin6 (MITI Non-Linear Model):   0.3177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6119
 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):  2.71E-007 Pa (2.03E-009 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1552 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.336E+012  hours   (9.734E+010 days)
    Half-Life from Model Lake : 2.549E+013  hours   (1.062E+012 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       3.62e-006       1.58         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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