ChemSpider 2D Image | 1-(2,4-Dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl]-1-propanone | C25H30O5

1-(2,4-Dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl]-1-propanone

  • Molecular FormulaC25H30O5
  • Average mass410.503 Da
  • Monoisotopic mass410.209320 Da
  • ChemSpider ID4952507

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2,4-Dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl]-1-propanone
1-(2,4-Dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl}-1-propanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl}-1-propanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-3-{2-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-3,4-dihydroxyphényl}-1-propanone [French] [ACD/IUPAC Name]
113866-89-0 [RN]
1-Propanone, 1-(2,4-dihydroxyphenyl)-3-(2-(3,7-dimethyl-2,6-octadienyl)-3,4-dihydroxyphenyl)-, (E)-
1-Propanone, 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-3,4-dihydroxyphenyl]- [ACD/Index Name]
1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone
2-Geranyl-3,4,2',4'-tetrahydroxydihydrochalcone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 359.0±28.0 °C
Index of Refraction: 1.611
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22279.78
ACD/KOC (pH 5.5): 44933.65
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 12289.11
ACD/KOC (pH 7.4): 24784.56
Polar Surface Area: 98 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 343.6±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-012 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):  0.005009
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -16.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1315
   Biowin2 (Non-Linear Model)     :   0.8198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0429
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2614
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 23.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  6.11E+010 
   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 = 382.5038 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.133 Min
   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    :  8.275E+006
      Log Koc:  6.918 

 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 = 3.452 (BCF = 2830)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.026E+014  hours   (2.094E+013 days)
    Half-Life from Model Lake : 5.483E+015  hours   (2.285E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       6.68e-006       0.217        1000       
   Water     1.67            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4.05e+003 hr

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