ChemSpider 2D Image | hamacanthin B | C20H14Br2N4O

hamacanthin B

  • Molecular FormulaC20H14Br2N4O
  • Average mass486.159 Da
  • Monoisotopic mass483.953430 Da
  • ChemSpider ID163619
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-3,5-Bis(6-brom-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinon [German] [ACD/IUPAC Name]
(5S)-3,5-Bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone [ACD/IUPAC Name]
(5S)-3,5-Bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
(5s)-3,5-bis(6-bromo-1h-indol-3-yl)-5,6-dihydropyrazin-2(1h)-one
160098-93-1 [RN]
2(1H)-Pyrazinone, 3,5-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-, (5S)- [ACD/Index Name]
hamacanthin B
(S)-hamacanthin B
Hamacanthine B
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66001
  • Miscellaneous

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.820
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 770.58
ACD/KOC (pH 5.5): 4052.78
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.02
ACD/KOC (pH 7.4): 4060.35
Polar Surface Area: 73 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 253.1±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-012 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):  0.001468
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -16.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5056
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7986  (months      )
   Biowin4 (Primary Survey Model) :   3.0447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1983
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5822
 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):  4.01E-010 Pa (3.01E-012 mm Hg)
  Log Koa (Koawin est  ): 22.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+003 
       Octanol/air (Koa) model:  4.36E+009 
   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 = 212.5964 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  4.488E+006
      Log Koc:  6.652 

 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 = 3.508 (BCF = 3219)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+015  hours   (1.351E+014 days)
    Half-Life from Model Lake : 3.538E+016  hours   (1.474E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       7.79e-007       1.21         1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr




                    

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