ChemSpider 2D Image | (2E)-1-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one | C25H28O4

(2E)-1-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID8244631

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[2,4-Dihydroxy-5-(3-méthyl-2-butén-1-yl)phényl]-3-[4-hydroxy-3-(3-méthyl-2-butén-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2E)- [ACD/Index Name]
1-[2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl]-3-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-one
2',4',4-trihydroxy-5',3-diprenylchalcone
Stipulin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 323.9±26.6 °C
Index of Refraction: 1.628
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31326.72
ACD/KOC (pH 5.5): 57336.16
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 16889.31
ACD/KOC (pH 7.4): 30911.90
Polar Surface Area: 78 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 336.6±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.003443
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28934 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0243
   Biowin2 (Non-Linear Model)     :   0.7031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1890
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6467
 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):  2.08E-009 Pa (1.56E-011 mm Hg)
  Log Koa (Koawin est  ): 20.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+003 
       Octanol/air (Koa) model:  7.23E+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 = 396.3720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 399.0320 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.429 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.299 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.731 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.395E+006
      Log Koc:  6.643 

 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 = 3.011 (BCF = 1027)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+011  hours   (1.162E+010 days)
    Half-Life from Model Lake : 3.042E+012  hours   (1.267E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000905        0.212        1000       
   Water     1.71            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 3.74e+003 hr

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