ChemSpider 2D Image | 2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-one | C19H20O7

2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC19H20O7
  • Average mass360.358 Da
  • Monoisotopic mass360.120911 Da
  • ChemSpider ID217622

More details:

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

2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Hydroxyphényl)-5,6,7,8-tétraméthoxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
2,3-Dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy- [ACD/Index Name]
70460-59-2 [RN]
90792-89-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485676/
NSC-65887

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

AIDS125223 [DBID]
AIDS-125223 [DBID]
C14940 [DBID]
NCIOpen2_008239 [DBID]
NSC 65887 [DBID]
NSC65887 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.0±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: 207.0±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.53
ACD/KOC (pH 5.5): 648.54
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.16
ACD/KOC (pH 7.4): 644.53
Polar Surface Area: 83 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 282.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  186.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3582
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1461  (months      )
   Biowin4 (Primary Survey Model) :   3.7309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8427
   Biowin6 (MITI Non-Linear Model):   0.7530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6281
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  5.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4726 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.779E+004
      Log Koc:  4.762 

 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 = 0.299 (BCF = 1.99)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.226E+013  hours   (1.761E+012 days)
    Half-Life from Model Lake :  4.61E+014  hours   (1.921E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.14e-008       1.02         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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