ChemSpider 2D Image | 6-bromo-1-methyl-§-carboline | C12H9BrN2

6-bromo-1-methyl-§-carboline

  • Molecular FormulaC12H9BrN2
  • Average mass261.117 Da
  • Monoisotopic mass259.994904 Da
  • ChemSpider ID4528721

More details:

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

18813-71-3 [RN]
6-Brom-1-methyl-9H-β-carbolin [German] [ACD/IUPAC Name]
6-bromo-1-methyl-§-carboline
6-bromo-1-methyl-9H-pyrido[3,4-b]indole
6-Bromo-1-methyl-9H-β-carboline [ACD/IUPAC Name]
6-Bromo-1-méthyl-9H-β-carboline [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole, 6-bromo-1-methyl- [ACD/Index Name]
6-bromo-1-methyl-9h-b-carboline

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

NSC97850 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 438.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 218.8±27.3 °C
Index of Refraction: 1.767
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 22.95
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 132.01
ACD/KOC (pH 7.4): 814.16
Polar Surface Area: 29 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 161.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-007  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.236
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-011  atm-m3/mole
   Group Method:   3.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.1418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1846
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 12.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5308 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.024E+004
      Log Koc:  4.481 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.867E+006  hours   (1.195E+005 days)
    Half-Life from Model Lake : 3.128E+007  hours   (1.303E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00255         8.41         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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