ChemSpider 2D Image | Praeruptorin B | C24H26O7

Praeruptorin B

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID4477595

  • Double-bond stereo - Double-bond stereo

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

(2E,2'E)Bis(2-méthyl-2-buténoate) de 8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromène-9,10-diyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diyl ester, (2E,2'E)- [ACD/Index Name]
8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9,10-diyl-(2E,2'E)bis(2-methyl-2-butenoat) [German] [ACD/IUPAC Name]
8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2E,2'E)bis(2-methyl-2-butenoate) [ACD/IUPAC Name]
81740-07-0 [RN]
Praeruptorin B
2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-9,10-diyl ester, (Z)-
8,8-DIMETHYL-10-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-2-OXO-2H,8H,9H,10H-PYRANO[2,3-H]CHROMEN-9-YL (2E)-2-METHYLBUT-2-ENOATE
8,8-DIMETHYL-10-{[(2E)-2-METHYLBUT-2-ENOYL]OXY}-2-OXO-9H,10H-PYRANO[2,3-H]CHROMEN-9-YL (2E)-2-METHYLBUT-2-ENOATE
8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2E,2'E)bis(2-methylbut-2-enoate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00015449 [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: 524.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 225.5±30.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 112.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3894.79
    ACD/KOC (pH 5.5): 12931.90
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3894.79
    ACD/KOC (pH 7.4): 12931.90
    Polar Surface Area: 88 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 341.3±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.1232
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0150
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7838
   Biowin6 (MITI Non-Linear Model):   0.4695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3056
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8778 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.887499 E-17 cm3/molecule-sec
      Half-Life =     0.068 Days (at 7E11 mol/cm3)
      Half-Life =      1.629 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+005
      Log Koc:  5.117 

 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 = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+008  hours   (1.132E+007 days)
    Half-Life from Model Lake : 2.964E+009  hours   (1.235E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00231         0.939        1000       
   Water     8.65            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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