ChemSpider 2D Image | 1-(2,4-Dihydroxy-3,6-dimethoxyphenyl)-3-phenyl-1-propanone | C17H18O5

1-(2,4-Dihydroxy-3,6-dimethoxyphenyl)-3-phenyl-1-propanone

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID5658639

More details:

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

1-(2,4-Dihydroxy-3,6-dimethoxyphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxy-3,6-dimethoxyphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2,4-Dihydroxy-3,6-diméthoxyphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-(2,4-Dihydroxy-3,6-dimethoxyphenyl)-3-phenylpropan-1-one
1-Propanone, 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenyl- [ACD/Index Name]
1-(2,4-Dihydroxy-3,6-dimethoxy-phenyl)-3-phenyl-
1-(2,4-Dihydroxy-3,6-dimethoxy-phenyl)-3-phenylpro
1-(2,4-Dihydroxy-3,6-dimethoxy-phenyl)-3-phenylpropan-1-one
1-(2,4-Dihydroxy-3,6-dimethoxy-phenyl)-3-phenyl-propan-1-one
2',4'-Dihydroxy-3',6'-dimethoxydihydrochalcone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04716490 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 193.5±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.28
ACD/KOC (pH 5.5): 2424.08
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 125.13
ACD/KOC (pH 7.4): 799.73
Polar Surface Area: 76 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 243.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  10.13
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  600.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-014  atm-m3/mole
   Group Method:   3.22E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2886
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4932
   Biowin6 (MITI Non-Linear Model):   0.3358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3523
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4434 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5182
      Log Koc:  3.715 

 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 = 1.228 (BCF = 16.91)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.032E+010  hours   (8.467E+008 days)
    Half-Life from Model Lake : 2.217E+011  hours   (9.236E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       1.83e-005       1.24         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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