ChemSpider 2D Image | [(1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadeca-3,5,7-trien-13-yl]acetic acid | C16H14O7

[(1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid

  • Molecular FormulaC16H14O7
  • Average mass318.278 Da
  • Monoisotopic mass318.073944 Da
  • ChemSpider ID152655

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid [ACD/IUPAC Name]
[(1R,10S,11S,13R)-7-Hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]essigsäure [German] [ACD/IUPAC Name]
4a,10a-Epoxy-1H-naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S,3R,4aR,10aS)- [ACD/Index Name]
Acide [(1R,10S,11S,13R)-7-hydroxy-11-méthyl-2,9-dioxo-12,15-dioxatétracyclo[8.4.1.01,10.03,8]pentadéca-3,5,7-trién-13-yl]acétique [French] [ACD/IUPAC Name]
4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-5,10-dioxo-9-hydroxy-1-methyl-, (1S-(1-α,3-β,4a-β,10a-β))-
4a,10a-Epoxy-1H-naphtho(2,3-c)pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S-(1α,3β,4aβ,10aβ))-
72660-52-7 [RN]
Nanaomycin E

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

Density: 1.6±0.1 g/cm3
Boiling Point: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 251.9±25.0 °C
Index of Refraction: 1.672
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 33.27
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 81.0±5.0 dyne/cm
Molar Volume: 197.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  1.88e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -16.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2644
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5034
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2442
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  3.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0312 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.391E-011  L/mol-sec
  Ka Half-Life at pH 7: 4.074E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+015  hours   (4.562E+013 days)
    Half-Life from Model Lake : 1.194E+016  hours   (4.977E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.89e-009       3.09         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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