ChemSpider 2D Image | (1S,2S)-7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydro-1-anthracenecarbaldehyde | C20H18O5

(1S,2S)-7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydro-1-anthracenecarbaldehyde

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID552288
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,2S)-7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydro-1-anthracencarbaldehyd [German] [ACD/IUPAC Name]
(1S,2S)-7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydro-1-anthracenecarbaldehyde [ACD/IUPAC Name]
(1S,2S)-7-Hydroxy-1-méthyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tétrahydro-1-anthracènecarbaldéhyde [French] [ACD/IUPAC Name]
(1S,2S)-7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydroanthracene-1-carbaldehyde
1-Anthracenecarboxaldehyde, 1,2,9,10-tetrahydro-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-, (1S,2S)- [ACD/Index Name]
7-Hydroxy-1-methyl-9,10-dioxo-2-(3-oxo-butyl)-1,2,9,10-tetrahydro-anthracene-1-carbaldehyde
rel-(1R,2R)-7-hydroxy-1-methyl-9,10-dioxo-2-(3-oxobutyl)-1,2,9,10-tetrahydroanthracene-1-carbaldehyde
Sterekunthal A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 330.6±26.6 °C
Index of Refraction: 1.620
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.93
ACD/KOC (pH 5.5): 391.88
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 94.48
Polar Surface Area: 89 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 253.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-009 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):  401.4
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  765.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.350E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -16.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7511
   Biowin6 (MITI Non-Linear Model):   0.5187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9716
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 18.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  2.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8361 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+015  hours   (1.105E+014 days)
    Half-Life from Model Lake : 2.894E+016  hours   (1.206E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.51e-009       1.97         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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