ChemSpider 2D Image | (9R,10R)-8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methyl-2-butenoate | C24H28O7

(9R,10R)-8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC24H28O7
  • Average mass428.475 Da
  • Monoisotopic mass428.183502 Da
  • ChemSpider ID4478713
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2Z)-2-Méthyl-2-buténoate de (9R,10R)-8,8-diméthyl-10-[(3-méthylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-9-yle [French] [ACD/IUPAC Name]
(9R,10R)-8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(9R,10R)-8,8-Dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (9R,10R)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester, (2Z)- [ACD/Index Name]
(+)-Praeruptorin E
2-Butenoic acid,2-methyl-,(9R,10R)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, (2Z)-
72463-77-5 [RN]
83382-71-2 [RN]
Praeruptorin C
Praeruptorin E
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 221.4±30.2 °C
Index of Refraction: 1.560
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3548.79
ACD/KOC (pH 5.5): 12098.77
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3548.79
ACD/KOC (pH 7.4): 12098.77
Polar Surface Area: 88 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 348.8±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.1012
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0141
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7703
   Biowin6 (MITI Non-Linear Model):   0.5302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2392
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 14.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  81.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2677 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.493750 E-17 cm3/molecule-sec
      Half-Life =     0.121 Days (at 7E11 mol/cm3)
      Half-Life =      2.897 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.224E+005
      Log Koc:  5.088 

 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 = 3.180 (BCF = 1514)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+008  hours   (6.281E+006 days)
    Half-Life from Model Lake : 1.644E+009  hours   (6.852E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00269         1.45         1000       
   Water     8.14            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 2.2e+003 hr




                    

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