ChemSpider 2D Image | 8-Bromo-N-(2-pyridinylmethyl)-5H-pyrimido[5,4-b]indol-4-amine | C16H12BrN5

8-Bromo-N-(2-pyridinylmethyl)-5H-pyrimido[5,4-b]indol-4-amine

  • Molecular FormulaC16H12BrN5
  • Average mass354.204 Da
  • Monoisotopic mass353.027588 Da
  • ChemSpider ID1443076

More details:

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

5H-Pyrimido[5,4-b]indol-4-amine, 8-bromo-N-(2-pyridinylmethyl)- [ACD/Index Name]
8-Brom-N-(2-pyridinylmethyl)-5H-pyrimido[5,4-b]indol-4-amin [German] [ACD/IUPAC Name]
8-Bromo-N-(2-pyridinylmethyl)-5H-pyrimido[5,4-b]indol-4-amine [ACD/IUPAC Name]
8-Bromo-N-(2-pyridinylméthyl)-5H-pyrimido[5,4-b]indol-4-amine [French] [ACD/IUPAC Name]
(6-Bromo-9H-2,4,9-triaza-fluoren-1-yl)-pyridin-2-ylmethyl-amine
(8-bromo-5H-pyrimid[5,4-b]indol-4-yl)-(2-pyridylmethyl)amine
799809-01-1 [RN]
8-bromo-N-(pyridin-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-amine
AC1LXZJK
AGN-PC-0K9S3G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02230402 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 584.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±28.7 °C
    Index of Refraction: 1.822
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 9.09
    ACD/KOC (pH 5.5): 67.29
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 176.16
    ACD/KOC (pH 7.4): 1304.10
    Polar Surface Area: 66 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 82.3±3.0 dyne/cm
    Molar Volume: 212.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  28.64
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0803
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9313  (months      )
   Biowin4 (Primary Survey Model) :   3.0561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3560
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4286
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 19.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  3.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3264 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+005
      Log Koc:  5.282 

 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 = 1.554 (BCF = 35.79)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.202E+014  hours   (3.001E+013 days)
    Half-Life from Model Lake : 7.857E+015  hours   (3.274E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       4.79e-010       2.31         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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