Found 1 result

Search term: HBRYKWADRULLHU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanone | C18H20O4

1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanone

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID115957

More details:






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

1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2,4-Dihydroxy-6-méthoxy-3,5-diméthylphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one
1-Propanone, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl- [ACD/Index Name]
2',4'-Dihydroxy-6'-methoxy-3',5'-dimethyldihydrochalcone
76444-55-8 [RN]
80484-55-5 [RN]
angoletin

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 177.7±22.2 °C
Index of Refraction: 1.595
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1770.55
ACD/KOC (pH 5.5): 7343.98
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1243.53
ACD/KOC (pH 7.4): 5157.96
Polar Surface Area: 67 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 251.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  3.256
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   4.55E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.814E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2670
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.1865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3942
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8858 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 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    :  1.99E+004
      Log Koc:  4.299 

 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 = 2.206 (BCF = 160.6)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.851E+008  hours   (4.105E+007 days)
    Half-Life from Model Lake : 1.075E+010  hours   (4.478E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000313        1.25         1000       
   Water     8.81            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement