ChemSpider 2D Image | Citromycin | C13H10O5

Citromycin

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID2341687

More details:






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

4H,5H-Pyrano(3,2-c)(1)benzopyran-4-one, 8,9-dihydroxy-2-methyl-
4H,5H-Pyrano[3,2-c][1]benzopyran-4-one, 8,9-dihydroxy-2-methyl- [ACD/Index Name]
8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c]chromen-4-on [German] [ACD/IUPAC Name]
8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c]chromen-4-one [ACD/IUPAC Name]
8,9-Dihydroxy-2-méthyl-4H,5H-pyrano[3,2-c]chromén-4-one [French] [ACD/IUPAC Name]
Citromycin [Wiki]
37209-30-6 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 591.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 236.7±23.6 °C
Index of Refraction: 1.703
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.00
ACD/KOC (pH 5.5): 230.14
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.71
ACD/KOC (pH 7.4): 225.35
Polar Surface Area: 76 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 156.9±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-007 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):  4760
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -14.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.4244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4653
   Biowin6 (MITI Non-Linear Model):   0.2627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0624
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  2.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0284 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.001 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.5
      Log Koc:  2.019 

 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 = 0.470 (BCF = 2.949)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+013  hours   (4.852E+011 days)
    Half-Life from Model Lake :  1.27E+014  hours   (5.293E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.73e-009       0.621        1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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