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ChemSpider 2D Image | calothrixin A | C19H10N2O3

calothrixin A

  • Molecular FormulaC19H10N2O3
  • Average mass314.294 Da
  • Monoisotopic mass314.069153 Da
  • ChemSpider ID8102501

More details:

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

5-Oxyde de -7H-indolo[3,2-j]phénanthridine-7,13(12H)-dione [French] [ACD/IUPAC Name]
7H-Indolo[3,2-j]phenanthridin-7,13(12H)-dion-5-oxid [German] [ACD/IUPAC Name]
7H-Indolo[3,2-j]phenanthridine-7,13(12H)-dione 5-oxide [ACD/IUPAC Name]
7H-Indolo[3,2-j]phenanthridine-7,13(12H)-dione, 5-oxide [ACD/Index Name]
calothrixin A
5-Oxy-12H-5,12-diaza-indeno[1,2-b]phenanthrene-7,13-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435295/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 661.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 353.7±29.3 °C
Index of Refraction: 1.801
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.16
ACD/KOC (pH 5.5): 319.75
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.16
ACD/KOC (pH 7.4): 319.74
Polar Surface Area: 75 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 203.2±7.0 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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-013  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  1.831
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24828 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6111
   Biowin2 (Non-Linear Model)     :   0.0851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0835
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8066
 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):  1.3E-008 Pa (9.72E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7698 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.14E+004
      Log Koc:  4.330 

 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 = 0.828 (BCF = 6.733)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  9.68E+009  hours   (4.033E+008 days)
    Half-Life from Model Lake : 1.056E+011  hours   (4.4E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0109          4.02         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


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