ChemSpider 2D Image | Agrimonolide | C18H18O5

Agrimonolide

  • Molecular FormulaC18H18O5
  • Average mass314.332 Da
  • Monoisotopic mass314.115417 Da
  • ChemSpider ID141743

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-6,8-Dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3S)-6,8-Dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3S)-6,8-Dihydroxy-3-[2-(4-méthoxyphényl)éthyl]-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)- [ACD/Index Name]
21499-24-1 [RN]
Agrimonolide
(3S)-6,8-DIHYDROXY-3-[2-(4-METHOXYPHENYL)ETHYL]-3,4-DIHYDRO-2-BENZOPYRAN-1-ONE
(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
[21499-24-1] [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 215.5±23.6 °C
Index of Refraction: 1.612
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 867.32
ACD/KOC (pH 5.5): 4409.88
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 720.61
ACD/KOC (pH 7.4): 3663.94
Polar Surface Area: 76 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 242.9±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-012  (Modified Grain method)
    Subcooled liquid VP: 8.74E-010 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):  9.998
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   1.99E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.955E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2449
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.2666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5171
 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):  1.17E-007 Pa (8.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  49.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5163 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.579E+004
      Log Koc:  4.554 

 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 = 2.532 (BCF = 340.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.351E+008  hours   (2.229E+007 days)
    Half-Life from Model Lake : 5.837E+009  hours   (2.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0138          1.23         1000       
   Water     12.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  4.59            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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