ChemSpider 2D Image | N-[(2-chlorophenyl)methyl]-8-methyl-5H-pyrimido[5,6-b]indol-4-amine | C18H15ClN4

N-[(2-chlorophenyl)methyl]-8-methyl-5H-pyrimido[5,6-b]indol-4-amine

  • Molecular FormulaC18H15ClN4
  • Average mass322.792 Da
  • Monoisotopic mass322.098511 Da
  • ChemSpider ID821891

More details:

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

848206-02-0 [RN]
N-(2-chlorobenzyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
N-[(2-chlorophenyl)methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-amine

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

ZINC00543280 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 560.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.6±28.7 °C
    Index of Refraction: 1.775
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 29.92
    ACD/KOC (pH 5.5): 101.38
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1058.23
    ACD/KOC (pH 7.4): 3585.01
    Polar Surface Area: 54 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 230.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.1182
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0694  (months      )
   Biowin4 (Primary Survey Model) :   3.0398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3482
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9866
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  6.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4933 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+005
      Log Koc:  5.500 

 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 = 2.701 (BCF = 502.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.383E+011  hours   (1.826E+010 days)
    Half-Life from Model Lake : 4.781E+012  hours   (1.992E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       4.62e-007       1.22         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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