ChemSpider 2D Image | Citromycetin | C14H10O7

Citromycetin

  • Molecular FormulaC14H10O7
  • Average mass290.225 Da
  • Monoisotopic mass290.042664 Da
  • ChemSpider ID58541

More details:



Featured data source



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

478-60-4 [RN]
4H,5H-Pyrano[3,2-c][1]benzopyran-10-carboxylic acid, 8,9-dihydroxy-2-methyl-4-oxo- [ACD/Index Name]
8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c][1]benzopyran-10-carboxylic Acid
8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromen-10-carbonsäure [German] [ACD/IUPAC Name]
8,9-Dihydroxy-2-methyl-4-oxo-4H,5H-pyrano[3,2-c]chromene-10-carboxylic acid [ACD/IUPAC Name]
Acide 8,9-dihydroxy-2-méthyl-4-oxo-4H,5H-pyrano[3,2-c]chromène-10-carboxylique [French] [ACD/IUPAC Name]
Citromycetin [Wiki]
4-19-00-03953 [Beilstein]
4-19-00-03953 (Beilstein Handbook Reference) [Beilstein]
4H, 5H-Pyrano[3,2-c][1]benzopyran-10-carboxylic acid, 8, 9-dihydroxy-2-methyl-4-oxo-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012090 [DBID]
AIDS-012090 [DBID]
BRN 0330020 [DBID]
DivK1c_006451 [DBID]
KBio1_001395 [DBID]
KBio2_000770 [DBID]
KBio2_003338 [DBID]
KBio2_005906 [DBID]
KBioSS_000770 [DBID]
NSC 53584 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 669.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.3±3.0 kJ/mol
Flash Point: 260.9±25.0 °C
Index of Refraction: 1.737
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 96.9±5.0 dyne/cm
Molar Volume: 167.1±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  3.743e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -15.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1566
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6901
   Biowin6 (MITI Non-Linear Model):   0.5033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7053
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  2.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1192 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.9
      Log Koc:  2.167 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+014  hours   (1.042E+013 days)
    Half-Life from Model Lake : 2.727E+015  hours   (1.136E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.53e-008       2.78         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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