Found 1 result

Search term: PQWHNGRYDDJGPN-UHFFFAOYAC (Found by InChIKey (full match))

ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)-1-propanone | C18H20O5


  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID390861

More details:

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

1-(2,4-Dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(2,4-Diméthoxyphényl)-2-hydroxy-3-(4-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)- [ACD/Index Name]
94943-13-2 [RN]

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

C09774 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 182.2±23.6 °C
Index of Refraction: 1.562
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.34
ACD/KOC (pH 5.5): 715.97
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.34
ACD/KOC (pH 7.4): 715.96
Polar Surface Area: 65 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 268.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  200.6
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -8.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2129
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.4684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0834
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 11.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.0673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5352 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.6
      Log Koc:  2.463 

 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 = -0.206 (BCF = 0.6226)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+007  hours   (1.28E+006 days)
    Half-Life from Model Lake : 3.351E+008  hours   (1.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0109          1.21         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.48e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form