ChemSpider 2D Image | 3-(4-Methoxybenzyl)-5,7-dimethoxychroman-4-one | C19H20O5

3-(4-Methoxybenzyl)-5,7-dimethoxychroman-4-one

  • Molecular FormulaC19H20O5
  • Average mass328.359 Da
  • Monoisotopic mass328.131073 Da
  • ChemSpider ID358310

More details:

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

3-(4-Methoxybenzyl)-5,7-dimethoxychroman-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
5,7-Dimethoxy-3-(4-methoxybenzyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-3-(4-methoxybenzyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Diméthoxy-3-(4-méthoxybenzyl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]

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

AIDS188317 [DBID]
AIDS-188317 [DBID]
NCI60_041426 [DBID]
NSC720874 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 222.4±30.2 °C
Index of Refraction: 1.566
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.17
ACD/KOC (pH 5.5): 2020.42
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.17
ACD/KOC (pH 7.4): 2020.42
Polar Surface Area: 54 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 274.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 9.45E-007 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):  3.141
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-012  atm-m3/mole
   Group Method:   2.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1804
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1437  (months      )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6609
   Biowin6 (MITI Non-Linear Model):   0.4830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1426
 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):  0.000126 Pa (9.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6150 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.937E+004
      Log Koc:  4.287 

 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 = 1.548 (BCF = 35.31)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.439E+004  hours   (1850 days)
    Half-Life from Model Lake : 4.844E+005  hours   (2.019E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0264          1.09         1000       
   Water     12.7            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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