ChemSpider 2D Image | eudistomin O | C11H7BrN2

eudistomin O

  • Molecular FormulaC11H7BrN2
  • Average mass247.091 Da
  • Monoisotopic mass245.979248 Da
  • ChemSpider ID128732

More details:






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

7-Brom-9H-β-carbolin [German] [ACD/IUPAC Name]
7-bromo-9H-pyrido[3,4-b]indole
7-Bromo-9H-β-carboline [ACD/IUPAC Name]
7-Bromo-9H-β-carboline [French] [ACD/IUPAC Name]
88704-40-9 [RN]
9H-Pyrido(3,4-b)indole, 7-bromo-
9H-Pyrido[3,4-b]indole, 7-bromo- [ACD/Index Name]
eudistomin O
MFCD18803823

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 443.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 222.1±23.2 °C
    Index of Refraction: 1.800
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 6.26
    ACD/KOC (pH 5.5): 44.96
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 163.66
    ACD/KOC (pH 7.4): 1174.50
    Polar Surface Area: 29 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 145.4±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) =  3.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  137.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
        Subcooled liquid VP: 3.1E-005 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):  4.339
           log Kow used: 3.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  650.16 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.51E-011  atm-m3/mole
       Group Method:   2.39E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.708E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.09  (KowWin est)
      Log Kaw used:  -8.734  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.824
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5196
       Biowin2 (Non-Linear Model)     :   0.1017
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5171  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3377  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1931
       Biowin6 (MITI Non-Linear Model):   0.0843
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2635
     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):  0.00413 Pa (3.1E-005 mm Hg)
      Log Koa (Koawin est  ): 11.824
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000726 
           Octanol/air (Koa) model:  0.164 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0255 
           Mackay model           :  0.0549 
           Octanol/air (Koa) model:  0.929 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.1802 E-12 cm3/molecule-sec
          Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.097 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.829E+004
          Log Koc:  4.262 
    
     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 = 1.683 (BCF = 48.16)
           log Kow used: 3.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.851E+006  hours   (1.605E+005 days)
        Half-Life from Model Lake : 4.201E+007  hours   (1.75E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.53  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.40  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       0.00186         10.2         1000       
       Water     12.6            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  0.35            8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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