ChemSpider 2D Image | daphneticin | C20H18O8

daphneticin

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID139307
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-on [German] [ACD/IUPAC Name]
(2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one [ACD/IUPAC Name]
(2R,3R)-3-(4-Hydroxy-3,5-diméthoxyphényl)-2-(hydroxyméthyl)-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromén-9-one [French] [ACD/IUPAC Name]
83327-22-4 [RN]
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-
9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)- [ACD/Index Name]
daphneticin
rel-(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
(2R,3R)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-(HYDROXYMETHYL)-2H,3H,9H-[1,4]DIOXINO[2,3-H]CHROMEN-9-ONE

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

C09924 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 223.4±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.55
ACD/KOC (pH 5.5): 224.84
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.48
ACD/KOC (pH 7.4): 223.70
Polar Surface Area: 104 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 275.2±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  899.4
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -18.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5400
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0109
   Biowin6 (MITI Non-Linear Model):   0.8507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3441
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  8.2E+006 
   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 = 249.6996 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 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
   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    :  5170
      Log Koc:  3.714 

 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 = -0.334 (BCF = 0.463)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.522E+016  hours   (3.134E+015 days)
    Half-Life from Model Lake : 8.206E+017  hours   (3.419E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.41e-007       0.953        1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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