ChemSpider 2D Image | Nanafrocin | C16H14O6

Nanafrocin

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID391098
  • defined stereocentres - 2 of 2 defined stereocentres


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Nanafrocin [INN]
(1S,3R)-3,4,5,10-Tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-1H-naphtho[2,3-c]pyran-3-acetic Acid
(1S-E)-3,4,5,10-Tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-1H-naphtho[2,3-c]pyran-3-acetic Acid
[(1S,3R)-9-Hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid [ACD/IUPAC Name]
[(1S,3R)-9-Hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Naphtho[2,3-c]pyran-3-acetic acid, 3,4,5,10-tetrahydro-9-hydroxy-1-methyl-5,10-dioxo-, (1S,3R)- [ACD/Index Name]
52934-83-5 [RN]
5901
8XBV72641V
Acide [(1S,3R)-9-hydroxy-1-méthyl-5,10-dioxo-3,4,5,10-tétrahydro-1H-benzo[g]isochromén-3-yl]acétique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10377 [DBID]
N2410_SIGMA [DBID]
NSC 267461 [DBID]
  • Miscellaneous
    • Chemical Class:

      A pyranonaphthoquinone antibiotic from strain OS-3966 of <ital>Streptomyces rosa var. notoensis</ital>. ChEBI CHEBI:48202

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 229.0±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 73.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 27.17
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 201.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  1311
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27084 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 :   4.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4143
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3184
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8560 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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]:
    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: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.378E+013  hours   (9.91E+011 days)
    Half-Life from Model Lake : 2.595E+014  hours   (1.081E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.88e-007       2.01         1000       
   Water     20.3            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 735 hr




                    

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