ChemSpider 2D Image | inoscavin A | C25H18O9

inoscavin A

  • Molecular FormulaC25H18O9
  • Average mass462.405 Da
  • Monoisotopic mass462.095093 Da
  • ChemSpider ID8609895
  • Double-bond stereo - Double-bond stereo


More details:






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

2'-(3,4-Dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione [ACD/IUPAC Name]
inoscavin A
Spiro[furan-2(3H),3'(2'H)-[4H]furo[3,2-c]pyran]-3,4'-dione, 2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-methyl- [ACD/Index Name]
2'-(3,4-dihydroxyphenyl)-5'-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-methyl-2',7'-dihydro-3H-spiro[furan-2,1'-furo[3,2-c]pyran]-3,7'-dione
2'-(3,4-dihydroxyphenyl)-6'-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-methyl-3H,4'H-spiro[furan-2,3'-furo[3,2-c]pyran]-3,4'-dione

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

Density: 1.7±0.1 g/cm3
Boiling Point: 779.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 272.4±26.4 °C
Index of Refraction: 1.770
Molar Refractivity: 115.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.81
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 104.58
Polar Surface Area: 143 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 95.8±5.0 dyne/cm
Molar Volume: 278.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-019  (Modified Grain method)
    Subcooled liquid VP: 4E-016 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):  140
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -25.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2930
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8230
 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):  5.33E-014 Pa (4E-016 mm Hg)
  Log Koa (Koawin est  ): 27.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E+007 
       Octanol/air (Koa) model:  2.89E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.0736 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 372.5336 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.037 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.672 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.787499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.837500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   152.977 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   139.408 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+004
      Log Koc:  4.144 

 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 = 0.678 (BCF = 4.767)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.836E+023  hours   (4.098E+022 days)
    Half-Life from Model Lake : 1.073E+025  hours   (4.471E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.03e-011       0.55         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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