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Search term: CRANETCJDDEINO-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | LOMOFUNGIN | C15H10N2O6

LOMOFUNGIN

  • Molecular FormulaC15H10N2O6
  • Average mass314.250 Da
  • Monoisotopic mass314.053894 Da
  • ChemSpider ID16736799

More details:

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

1-Phenazinecarboxylic acid, 6-formyl-4,7,9-trihydroxy-, methyl ester [ACD/Index Name]
26786-84-5 [RN]
6-Formyl-4,7,9-trihydroxy-1-phénazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
LOMOFUNGIN
Methyl 6-formyl-4,7,9-trihydroxy-1-phenazinecarboxylate [ACD/IUPAC Name]
Methyl 6-formyl-4,7,9-trihydroxyphenazine-1-carboxylate
Methyl-6-formyl-4,7,9-trihydroxy-1-phenazincarboxylat [German] [ACD/IUPAC Name]
Z6Z18X1Y4D
1-Carbomethoxy-5-formyl-4,6,8-trihydroxyphenazine
5-25-09-00149 [Beilstein]
More...

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

BRN 0898991 [DBID]
NSC 106995 [DBID]
U 24792 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 663.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 354.8±30.1 °C
Index of Refraction: 1.821
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 100.4±3.0 dyne/cm
Molar Volume: 189.0±3.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 5.73E-011 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):  81.83
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6761 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-022  atm-m3/mole
   Group Method:   2.03E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -19.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4042
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9390  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7501
   Biowin6 (MITI Non-Linear Model):   0.6197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0068
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.64E-009 Pa (5.73E-011 mm Hg)
  Log Koa (Koawin est  ): 21.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  6.4E+008 
   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 =  50.4964 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  963.6
      Log Koc:  2.984 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.709 (BCF = 5.115)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+018  hours   (6.821E+016 days)
    Half-Life from Model Lake : 1.786E+019  hours   (7.441E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.93e-010       5.08         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 690 hr

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