ChemSpider 2D Image | (8,11-Dihydroxy-2-{(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)acetic acid | C25H18O9

(8,11-Dihydroxy-2-{(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)acetic acid

  • Molecular FormulaC25H18O9
  • Average mass462.405 Da
  • Monoisotopic mass462.095093 Da
  • ChemSpider ID4943088
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8,11-Dihydroxy-2-{(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)acetic acid [ACD/IUPAC Name]
(8,11-Dihydroxy-2-{(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-5-yl)essigsäure [German] [ACD/IUPAC Name]
4H-Anthra[1,2-b]pyran-5-acetic acid, 7,12-dihydro-8,11-dihydroxy-2-[(2S,3S)-2-methyl-3-[(1Z)-1-propen-1-yl]oxiranyl]-4,7,12-trioxo- [ACD/Index Name]
Acide (8,11-dihydroxy-2-{(2S,3S)-2-méthyl-3-[(1Z)-1-propén-1-yl]-2-oxiranyl}-4,7,12-trioxo-7,12-dihydro-4H-naphto[2,3-h]chromén-5-yl)acétique [French] [ACD/IUPAC Name]
{8,11-DIHYDROXY-2-[(2S,3S)-2-METHYL-3-[(1Z)-PROP-1-EN-1-YL]OXIRAN-2-YL]-4,7,12-TRIOXO-1-OXATETRAPHEN-5-YL}ACETIC ACID
132609-35-9 [RN]
133021-37-1 [RN]
2-{8,11-DIHYDROXY-2-[(2S,3S)-2-METHYL-3-[(1Z)-PROP-1-EN-1-YL]OXIRAN-2-YL]-4,7,12-TRIOXO-7,12-DIHYDRO-4H-1-OXATETRAPHEN-5-YL}ACETIC ACID
4H-Anthra(1,2-b)pyran-5-acetic acid, 7,12-dihydro-8,11-dihydroxy-2-(2-methyl-3-(1-propenyl)oxiranyl)-4,7,12-trioxo-, (2-α,3-α(Z))-(+)-
4H-ANTHRA[1,2-B]PYRAN-5-ACETIC ACID,7,12-DIHYDRO-8,11-DIHYDROXY-2-[(2R,- 3R)-2-METHYL-3-(1Z)-1-PROPENYLOXIRANYL]-4,- 7,12-TRIOXO-,REL-(+)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 796.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 278.8±26.4 °C
Index of Refraction: 1.765
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 13.08
ACD/KOC (pH 5.5): 67.25
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 93.9±3.0 dyne/cm
Molar Volume: 281.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-019  (Modified Grain method)
    Subcooled liquid VP: 6.42E-016 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):  0.1727
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -19.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5075
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2335  (months      )
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2644
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1532
 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):  8.56E-014 Pa (6.42E-016 mm Hg)
  Log Koa (Koawin est  ): 24.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+007 
       Octanol/air (Koa) model:  2.94E+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 = 111.0650 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.6650 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.875000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.875000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.982 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.318 Hrs (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    :  1044
      Log Koc:  3.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.699E+009  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.983E+008  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.004  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.017  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+018  hours   (1.121E+017 days)
    Half-Life from Model Lake : 2.935E+019  hours   (1.223E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       6.81e-006       1.07         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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