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Search term: dichloro-arcyriaflavin A (Found by synonym)
ChemSpider 2D Image | dichloroarcyriaflavin A | C20H9Cl2N3O2

dichloroarcyriaflavin A

  • Molecular FormulaC20H9Cl2N3O2
  • Average mass394.210 Da
  • Monoisotopic mass393.007172 Da
  • ChemSpider ID4586925

More details:

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

1,11-Dichlor-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5,7(6H)-dion [German] [ACD/IUPAC Name]
1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [ACD/IUPAC Name]
1,11-Dichloro-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione [French] [ACD/IUPAC Name]
118458-56-3 [RN]
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 1,11-dichloro-12,13-dihydro- [ACD/Index Name]
dichloroarcyriaflavin A
1,11-dichloro-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
C19699
dichloro-arcyriaflavin A
indolocarbazole
More...

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

4587289 [DBID]
AIDS045424 [DBID]
AIDS-045424 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.937
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3852.76
ACD/KOC (pH 5.5): 12831.83
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3849.98
ACD/KOC (pH 7.4): 12822.57
Polar Surface Area: 78 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 98.6±3.0 dyne/cm
Molar Volume: 224.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-018  (Modified Grain method)
    Subcooled liquid VP: 8.89E-015 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):  0.002258
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.604E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -15.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0387
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7798  (months      )
   Biowin4 (Primary Survey Model) :   2.8399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5567
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8189
 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):  1.19E-012 Pa (8.89E-015 mm Hg)
  Log Koa (Koawin est  ): 21.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+006 
       Octanol/air (Koa) model:  8.17E+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 = 105.4514 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 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    :  2.454E+004
      Log Koc:  4.390 

 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 = 3.861 (BCF = 7255)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+014  hours   (7.914E+012 days)
    Half-Life from Model Lake : 2.072E+015  hours   (8.634E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00385         2.43         1000       
   Water     2.69            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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