ChemSpider 2D Image | Norkurarinone | C25H28O6

Norkurarinone

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID65959

More details:

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

2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-4-hexen-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-4-hexen-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
2-(2,4-Dihydroxyphényl)-5,7-dihydroxy-8-(2-isopropényl-5-méthyl-4-hexén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methylhex-4-en-1-yl)-2,3-dihydro-4H-chromen-4-one
2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-chroman-4-one
34981-24-3 [RN]
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]- [ACD/Index Name]
Norkurarinone
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one
34981-26-5 [RN]
More...

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

AIDS071695 [DBID]
AIDS-071695 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 224.8±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13035.02
ACD/KOC (pH 5.5): 30585.77
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 6184.68
ACD/KOC (pH 7.4): 14511.93
Polar Surface Area: 107 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 335.3±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-015  (Modified Grain method)
    Subcooled liquid VP: 5.74E-013 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):  0.0131
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.651E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -17.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2021
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2445
 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):  7.65E-011 Pa (5.74E-013 mm Hg)
  Log Koa (Koawin est  ): 24.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E+004 
       Octanol/air (Koa) model:  9.42E+011 
   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 = 391.5149 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.670 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 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    :  3.048E+006
      Log Koc:  6.484 

 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 = 3.686 (BCF = 4855)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.069E+016  hours   (1.279E+015 days)
    Half-Life from Model Lake : 3.348E+017  hours   (1.395E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       3.75e-007       0.319        1000       
   Water     1.9             900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 3.94e+003 hr

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