ChemSpider 2D Image | 1-(2'-Formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,4]dien]-5-yl)-3-methylbutyl acetate | C23H24O7

1-(2'-Formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,4]dien]-5-yl)-3-methylbutyl acetate

  • Molecular FormulaC23H24O7
  • Average mass412.432 Da
  • Monoisotopic mass412.152191 Da
  • ChemSpider ID116342

More details:

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

1-(2'-Formyl-4-methoxy-4'-methyl-3,6'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,4]dien]-5-yl)-3-methylbutyl acetate [ACD/IUPAC Name]
Spiro(benzofuran-2(3H),1'-(2,4)cyclohexadiene)-3,6'-dione, 5-(1-(acetyloxy)-3-methylbutyl)-2'-formyl-4-methoxy-4'-methyl-
Spiro[benzofuran-2(3H),1'-cyclohexa[2,4]diene]-2'-carboxaldehyde, 5-[1-(acetyloxy)-3-methylbutyl]-4-methoxy-4'-methyl-3,6'-dioxo- [ACD/Index Name]
133806-61-8 [RN]
5-1''-Acetoxy-6'-formyl-4-methoxy-4'-methyl-3''-methylbutyl-spiro(benzofuran-2,1'-cyclohexa-3',5'-diene)-2',3(2H)-dione
Purpactin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 603.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 261.6±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.71
ACD/KOC (pH 5.5): 1004.69
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.71
ACD/KOC (pH 7.4): 1004.69
Polar Surface Area: 96 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 322.9±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  4.026
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.818E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1036
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.6346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9537
   Biowin6 (MITI Non-Linear Model):   0.8185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4740
 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):  1.01E-006 Pa (7.6E-009 mm Hg)
  Log Koa (Koawin est  ): 17.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  8.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.3975 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.81
      Log Koc:  1.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.988 (BCF = 9.729)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.493E+012  hours   (3.539E+011 days)
    Half-Life from Model Lake : 9.265E+013  hours   (3.86E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.19e-007       0.819        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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