ChemSpider 2D Image | 1-[2,4-Dihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-1-propanone | C25H30O4

1-[2,4-Dihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-1-propanone

  • Molecular FormulaC25H30O4
  • Average mass394.503 Da
  • Monoisotopic mass394.214417 Da
  • ChemSpider ID10211377

More details:

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

1-[2,4-Dihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-1-propanone [ACD/IUPAC Name]
1-[2,4-Dihydroxy-3,5-bis(3-méthyl-2-butén-1-yl)phényl]-3-(4-hydroxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
1-Propanone, 1-[2,4-dihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)- [ACD/Index Name]
1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
129280-37-1 [RN]
gancaonin J

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.0±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 331.9±27.7 °C
Index of Refraction: 1.598
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41408.16
ACD/KOC (pH 5.5): 70188.48
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 36165.13
ACD/KOC (pH 7.4): 61301.32
Polar Surface Area: 78 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 345.0±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-011 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):  0.002192
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0780
   Biowin2 (Non-Linear Model)     :   0.8039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.1698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5955
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  2.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1444 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.487E+006
      Log Koc:  6.652 

 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 = 2.717 (BCF = 521)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.153E+010  hours   (2.564E+009 days)
    Half-Life from Model Lake : 6.712E+011  hours   (2.797E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00135         0.25         1000       
   Water     1.3             1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.29e+003 hr

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