ChemSpider 2D Image | 3,5-Dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-buten-1-yl)-2-benzofuran-1(3H)-one | C15H18O5

3,5-Dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-buten-1-yl)-2-benzofuran-1(3H)-one

  • Molecular FormulaC15H18O5
  • Average mass278.300 Da
  • Monoisotopic mass278.115417 Da
  • ChemSpider ID143875

More details:






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

1(3H)-Isobenzofuranone, 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
1(3H)-Isobenzofuranone, 3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-butenyl)-, (±)-
3,5-Dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-buten-1-yl)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-7-methoxy-6-methyl-4-(3-methyl-2-buten-1-yl)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,5-Dihydroxy-7-méthoxy-6-méthyl-4-(3-méthyl-2-butén-1-yl)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
118446-32-5 [RN]
Asperdurin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 202.9±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.06
ACD/KOC (pH 5.5): 488.32
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.54
ACD/KOC (pH 7.4): 445.41
Polar Surface Area: 76 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 217.5±3.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  196.6
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  313.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3050
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6319
   Biowin6 (MITI Non-Linear Model):   0.5707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6267
 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):  8.81E-007 Pa (6.61E-009 mm Hg)
  Log Koa (Koawin est  ): 15.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.3046 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.991 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.8
      Log Koc:  2.139 

 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 = 2.015 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.721E+010  hours   (3.634E+009 days)
    Half-Life from Model Lake : 9.514E+011  hours   (3.964E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.36e-005       0.368        1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.9             8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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