ChemSpider 2D Image | 6-Chloro-2-methyl-2H-beta-carboline | C12H9ClN2

6-Chloro-2-methyl-2H-β-carboline

  • Molecular FormulaC12H9ClN2
  • Average mass216.666 Da
  • Monoisotopic mass216.045425 Da
  • ChemSpider ID10127866

More details:

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

2H-Pyrido[3,4-b]indole, 6-chloro-2-methyl- [ACD/Index Name]
6-Chlor-2-methyl-2H-β-carbolin [German] [ACD/IUPAC Name]
6-Chloro-2-methyl-2H-β-carboline [ACD/IUPAC Name]
6-Chloro-2-méthyl-2H-β-carboline [French] [ACD/IUPAC Name]
46395-39-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.7±27.9 °C
Index of Refraction: 1.674
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 16 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 164.2±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000968 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):  13.76
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0213
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7741
 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):  0.129 Pa (0.000968 mm Hg)
  Log Koa (Koawin est  ): 7.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  1.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000839 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.9530 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.100830 E-17 cm3/molecule-sec
      Half-Life =     1.041 Days (at 7E11 mol/cm3)
      Half-Life =     24.985 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.256E+004
      Log Koc:  4.099 

 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 = 2.380 (BCF = 239.7)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      285.9  hours   (11.91 days)
    Half-Life from Model Lake :       3243  hours   (135.1 days)

 Removal In Wastewater Treatment:
    Total removal:              30.16  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.72  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0557          1.26         1000       
   Water     16.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.99            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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