ChemSpider 2D Image | 7,8-Dichloro-9-methyl-9H-beta-carboline | C12H8Cl2N2

7,8-Dichloro-9-methyl-9H-β-carboline

  • Molecular FormulaC12H8Cl2N2
  • Average mass251.111 Da
  • Monoisotopic mass250.006454 Da
  • ChemSpider ID164911

More details:






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

7,8-Dichlor-9-methyl-9H-β-carbolin [German] [ACD/IUPAC Name]
7,8-dichloro-9-methyl-9h-pyrido(3,4-b)indole
7,8-Dichloro-9-methyl-9H-β-carboline [ACD/IUPAC Name]
7,8-Dichloro-9-méthyl-9H-β-carboline [French] [ACD/IUPAC Name]
9H-Pyrido(3,4-b)indole, 7,8-dichloro-9-methyl-
9H-Pyrido[3,4-b]indole, 7,8-dichloro-9-methyl- [ACD/Index Name]
156312-10-6 [RN]
19270-37-2 [RN]
7,8-DICHLORO-9-METHYL-9H-PYRIDO[3,4-B]INDOLE
7,8-dichloro-9-methylpyrido[3,4-b]indole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 431.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.6±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 51.67
ACD/KOC (pH 5.5): 259.35
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 745.38
ACD/KOC (pH 7.4): 3741.51
Polar Surface Area: 18 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 173.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  0.6412
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2632
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2310  (months      )
   Biowin4 (Primary Survey Model) :   3.1548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0189
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5252
 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):  0.00487 Pa (3.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.0495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0218 
       Mackay model           :  0.047 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3516 E-12 cm3/molecule-sec
      Half-Life =     1.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.21E+004
      Log Koc:  4.717 

 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 = 2.411 (BCF = 257.8)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.976E+005  hours   (2.907E+004 days)
    Half-Life from Model Lake :  7.61E+006  hours   (3.171E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00626         30.7         1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.81            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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