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Search term: C21H14O8 (Found by synonym)

ChemSpider 2D Image | Daphnoretine Acetate | C21H14O8

Daphnoretine Acetate

  • Molecular FormulaC21H14O8
  • Average mass394.331 Da
  • Monoisotopic mass394.068878 Da
  • ChemSpider ID1065583

More details:






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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
6-Methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl acetate [ACD/IUPAC Name]
6-Methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-méthoxy-2-oxo-3-[(2-oxo-2H-chromén-7-yl)oxy]-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Daphnoretine Acetate
[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] acetate
17064-09-4 [RN]
6-methoxy-2-oxo-3-((2-oxo-2H-chromen-7-yl)oxy)-2H-chromen-7-yl acetate
6-methoxy-2-oxo-3-(2-oxochromen-7-yloxy)chromen-7-yl acetate
6-METHOXY-2-OXO-3-[(2-OXOCHROMEN-7-YL)OXY]CHROMEN-7-YL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_001943 [DBID]
ZINC01082868 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 607.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 267.1±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.75
ACD/KOC (pH 5.5): 1188.53
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.75
ACD/KOC (pH 7.4): 1188.53
Polar Surface Area: 97 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 273.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  40.64
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8669
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8213
   Biowin6 (MITI Non-Linear Model):   0.5364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 10.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.3545 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec
      Half-Life =     0.308 Days (at 7E11 mol/cm3)
      Half-Life =      7.394 Hrs
   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    :  1924
      Log Koc:  3.284 

 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 = 1.024 (BCF = 10.57)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+007  hours   (5.633E+005 days)
    Half-Life from Model Lake : 1.475E+008  hours   (6.145E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0466          0.951        1000       
   Water     25.7            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 921 hr




                    

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