ChemSpider 2D Image | (15R)-3,10-Dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid | C18H16O9

(15R)-3,10-Dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid

  • Molecular FormulaC18H16O9
  • Average mass376.314 Da
  • Monoisotopic mass376.079437 Da
  • ChemSpider ID2341396
  • defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(15R)-3,10-Dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraen-15-carbonsäure [German] [ACD/IUPAC Name]
(15R)-3,10-Dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid [ACD/IUPAC Name]
2,6-Epoxy-2H-naphth[2,3-d]oxocin-4-carboxylic acid, 1,4,5,6,8,11-hexahydro-7,12-dihydroxy-10-methoxy-2-methyl-8,11-dioxo-, (4R)- [ACD/Index Name]
Acide (15R)-3,10-dihydroxy-7-méthoxy-13-méthyl-5,8-dioxo-14,17-dioxatétracyclo[11.3.1.02,11.04,9]heptadéca-2(11),3,6,9-tétraène-15-carboxylique [French] [ACD/IUPAC Name]
19196-46-4 [RN]
Isomarticin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 245.6±25.0 °C
Index of Refraction: 1.693
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 90.1±5.0 dyne/cm
Molar Volume: 224.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 3.27E-012 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):  2210
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2991e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -16.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2850
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1834
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1074
 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):  4.36E-010 Pa (3.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+003 
       Octanol/air (Koa) model:  5.41E+005 
   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 =  72.4600 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+015  hours   (1.413E+014 days)
    Half-Life from Model Lake : 3.699E+016  hours   (1.541E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.75e-006       3.18         1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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