ChemSpider 2D Image | (2E)-1-[(2R)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)-2-propen-1-one | C25H28O4

(2E)-1-[(2R)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)-2-propen-1-one

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID13082517

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-1-[(2R)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[(2R)-5-Hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[(2R)-5-Hydroxy-2-méthyl-2-(4-méthyl-3-pentén-1-yl)-3,4-dihydro-2H-chromén-8-yl]-3-(4-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[(2R)-3,4-dihydro-5-hydroxy-2-methyl-2-(4-methyl-3-penten-1-yl)-2H-1-benzopyran-8-yl]-3-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 201.0±23.6 °C
Index of Refraction: 1.605
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33154.40
ACD/KOC (pH 5.5): 59849.70
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 27449.37
ACD/KOC (pH 7.4): 49551.08
Polar Surface Area: 67 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 340.0±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-013  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.01754
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47307 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 :   7.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.4754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0770  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7723
 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):  1.05E-008 Pa (7.85E-011 mm Hg)
  Log Koa (Koawin est  ): 20.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  6.15E+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 = 318.0074 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 320.6674 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.217 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.016 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 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    :  1.135E+006
      Log Koc:  6.055 

 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 = 3.751 (BCF = 5640)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+012  hours   (6.685E+010 days)
    Half-Life from Model Lake :  1.75E+013  hours   (7.292E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       2.72e-005       0.352        1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

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