Found 689 results

Search term: MF = 'C_{19}H_{22}O_{6}'

ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone | C19H22O6

1-(3,4-Dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID740709

More details:






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

1-(3,4-Dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-3-(2-hydroxy-4,6-diméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)- [ACD/Index Name]
1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
42924-12-9 [RN]
AC1LI2AQ
AGN-PC-0JWYLG
CHEMBL1705562
HVUBLRBIICFEGU-UHFFFAOYSA-N
More...

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

AO-079/15259074 [DBID]
ZINC00381764 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 191.5±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.90
ACD/KOC (pH 5.5): 682.28
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.91
ACD/KOC (pH 7.4): 671.74
Polar Surface Area: 74 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 292.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  45.9
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.758E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2876
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1603  (months      )
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.5304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3457
 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):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  7.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9626 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.07E+004
      Log Koc:  4.487 

 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 = 0.923 (BCF = 8.381)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.299E+007  hours   (2.624E+006 days)
    Half-Life from Model Lake : 6.871E+008  hours   (2.863E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00189         1.23         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.414           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement