ChemSpider 2D Image | 5,7-Dibromo-9H-beta-carbolin-6-ol | C11H6Br2N2O

5,7-Dibromo-9H-β-carbolin-6-ol

  • Molecular FormulaC11H6Br2N2O
  • Average mass341.986 Da
  • Monoisotopic mass339.884674 Da
  • ChemSpider ID113504

More details:

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

5,7-Dibrom-9H-β-carbolin-6-ol [German] [ACD/IUPAC Name]
5,7-Dibromo-9H-β-carbolin-6-ol [ACD/IUPAC Name]
5,7-Dibromo-9H-β-carbolin-6-ol [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indol-6-ol, 5,7-dibromo- [ACD/Index Name]
101927-49-5 [RN]
5,7-Dibromo-9H-prido(3,4-b)indol-6-ol
5,7-DIBROMO-9H-PYRIDO[3,4-B]INDOL-6-OL
7-bromo-eudistomin D
7-Bromoeudistomine D
9H-Prido(3,4-b)indol-6-ol, 5,7-dibromo-
More...

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

Density: 2.1±0.1 g/cm3
Boiling Point: 474.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 240.7±27.3 °C
Index of Refraction: 1.854
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 78.72
ACD/KOC (pH 5.5): 430.84
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 49.12
ACD/KOC (pH 7.4): 268.82
Polar Surface Area: 49 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 84.2±3.0 dyne/cm
Molar Volume: 160.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 5.2E-007 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):  1.331
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8787  (months      )
   Biowin4 (Primary Survey Model) :   2.9599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8983
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4247 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8529
      Log Koc:  3.931 

 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 = 1.250 (BCF = 17.77)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+011  hours   (5.696E+009 days)
    Half-Life from Model Lake : 1.491E+012  hours   (6.214E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.22e-007       6.35         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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