ChemSpider 2D Image | Antiarone F | C22H24O6

Antiarone F

  • Molecular FormulaC22H24O6
  • Average mass384.422 Da
  • Monoisotopic mass384.157288 Da
  • ChemSpider ID421851

More details:

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

2-[3,4-Dimethoxy-2-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[3,4-Dimethoxy-2-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-[3,4-Diméthoxy-2-(3-méthyl-2-butén-1-yl)phényl]-5,7-dihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-
4H-1-Benzopyran-4-one, 2-[3,4-dimethoxy-2-(3-methyl-2-buten-1-yl)phenyl]-2,3-dihydro-5,7-dihydroxy- [ACD/Index Name]
4H-1-Benzopyran-4-one, 2-[3,4-dimethoxy-2-(3-methyl-2-butenyl)phenyl]-2,3-dihydro-5,7-dihydroxy-
Antiarone F
130756-19-3 [RN]
2-[3,4-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chroman-4-one

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

AIDS095904 [DBID]
AIDS-095904 [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: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 199.6±23.6 °C
Index of Refraction: 1.596
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 949.98
ACD/KOC (pH 5.5): 4684.80
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 372.28
ACD/KOC (pH 7.4): 1835.86
Polar Surface Area: 85 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 308.6±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.9E-011 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):  0.6524
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -12.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2534
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1907  (months      )
   Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1574
 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):  9.2E-009 Pa (6.9E-011 mm Hg)
  Log Koa (Koawin est  ): 17.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  326 
       Octanol/air (Koa) model:  2.1E+005 
   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 = 337.0594 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.848 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+005
      Log Koc:  5.188 

 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 = 2.380 (BCF = 239.9)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+011  hours   (1.363E+010 days)
    Half-Life from Model Lake : 3.568E+012  hours   (1.487E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.000247        0.348        1000       
   Water     5.88            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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