ChemSpider 2D Image | 6-{[(1S)-4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]amino}-2H-chromen-2-one | C19H15NO6

6-{[(1S)-4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]amino}-2H-chromen-2-one

  • Molecular FormulaC19H15NO6
  • Average mass353.326 Da
  • Monoisotopic mass353.089935 Da
  • ChemSpider ID1404101

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 6-[[(1S)-1,3-dihydro-4,5-dimethoxy-3-oxo-1-isobenzofuranyl]amino]- [ACD/Index Name]
6-{[(1S)-4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]amino}-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-{[(1S)-4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]amino}-2H-chromen-2-one [ACD/IUPAC Name]
6-{[(1S)-4,5-Diméthoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl]amino}-2H-chromén-2-one [French] [ACD/IUPAC Name]

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

ZINC02134614 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.41
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.41
Polar Surface Area: 83 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 246.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  105.9
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6257
   Biowin6 (MITI Non-Linear Model):   0.4003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5077
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1011 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.8
      Log Koc:  2.518 

 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 = 0.875 (BCF = 7.504)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+010  hours   (7.055E+008 days)
    Half-Life from Model Lake : 1.847E+011  hours   (7.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000439        2.13         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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