Found 590 results

Search term: MF = 'C_{23}H_{26}O_{5}'
ChemSpider 2D Image | 4-{[(2S)-7,7-Dimethylbicyclo[2.2.1]hept-2-yl]oxy}-5-hydroxy-3,4,4a,9a-tetrahydro-2,9,10(1H)-anthracenetrione | C23H26O5

4-{[(2S)-7,7-Dimethylbicyclo[2.2.1]hept-2-yl]oxy}-5-hydroxy-3,4,4a,9a-tetrahydro-2,9,10(1H)-anthracenetrione

  • Molecular FormulaC23H26O5
  • Average mass382.449 Da
  • Monoisotopic mass382.178009 Da
  • ChemSpider ID10010772

  • defined stereocentres - 1 of 6 defined stereocentres

More details:

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

2,9,10(1H)-Anthracenetrione, 4-[[(2S)-7,7-dimethylbicyclo[2.2.1]hept-2-yl]oxy]-3,4,4a,9a-tetrahydro-5-hydroxy- [ACD/Index Name]
4-{[(2S)-7,7-Dimethylbicyclo[2.2.1]hept-2-yl]oxy}-5-hydroxy-3,4,4a,9a-tetrahydro-2,9,10(1H)-anthracenetrione [ACD/IUPAC Name]
4-{[(2S)-7,7-Diméthylbicyclo[2.2.1]hept-2-yl]oxy}-5-hydroxy-3,4,4a,9a-tétrahydro-2,9,10(1H)-anthracènetrione [French] [ACD/IUPAC Name]
4-{[(2S)-7,7-Dimethylbicyclo[2.2.1]hept-2-yl]oxy}-5-hydroxy-3,4,4a,9a-tetrahydro-2,9,10(1H)-anthracentrion [German] [ACD/IUPAC Name]
1212427-34-3 [RN]
4-[[(3S)-7,7-dimethyl-3-bicyclo[2.2.1]heptanyl]oxy]-5-hydroxy-3,4,4a,9a-tetrahydro-1H-anthracene-2,9,10-trione
NLLZPZMJMSXUEY-JUYUQVEWSA-N

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

AG-650/41069141 [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: 586.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 205.3±23.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 100.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1722.95
    ACD/KOC (pH 5.5): 7114.43
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 366.61
    ACD/KOC (pH 7.4): 1513.81
    Polar Surface Area: 81 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 290.1±5.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-012  (Modified Grain method)
    Subcooled liquid VP: 7.92E-010 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):  37.62
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1409.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   3.46E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1705
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1221  (months      )
   Biowin4 (Primary Survey Model) :   3.1058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2596
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6591
 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):  1.06E-007 Pa (7.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.4 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.1078 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8471
      Log Koc:  3.928 

 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 = 0.803 (BCF = 6.356)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.703E+010  hours   (4.043E+009 days)
    Half-Life from Model Lake : 1.059E+012  hours   (4.411E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       9.83e-005       1.06         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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