ChemSpider 2D Image | 9-Chloro-3-(4-pyridinylmethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C16H11ClN4O

9-Chloro-3-(4-pyridinylmethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC16H11ClN4O
  • Average mass310.738 Da
  • Monoisotopic mass310.062134 Da
  • ChemSpider ID579151

More details:

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

4H-Pyrimido[5,4-b]indol-4-one, 9-chloro-3,5-dihydro-3-(4-pyridinylmethyl)- [ACD/Index Name]
9-Chlor-3-(4-pyridinylmethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
9-Chloro-3-(4-pyridinylmethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
9-Chloro-3-(4-pyridinylméthyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
862200-04-2 [RN]
9-chloro-3-(4-pyridylmethyl)-5H-pyrimid[5,4-b]indol-4-one
9-chloro-3-(pyridin-4-ylmethyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
9-chloro-3-(pyridin-4-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

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

MLS000082943 [DBID]
SMR000046821 [DBID]
ZINC04295524 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 600.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.0±34.3 °C
    Index of Refraction: 1.751
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 17.63
    ACD/KOC (pH 5.5): 226.19
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.14
    ACD/KOC (pH 7.4): 425.09
    Polar Surface Area: 61 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 207.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  5.556e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1806e+005 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 :   6.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.948E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -13.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6976
   Biowin2 (Non-Linear Model)     :   0.2509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   3.5288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5017
 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):  1.12E-005 Pa (8.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7803 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.925830 E-17 cm3/molecule-sec
      Half-Life =     1.238 Days (at 7E11 mol/cm3)
      Half-Life =     29.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.894E+004
      Log Koc:  4.590 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+012  hours   (6.606E+010 days)
    Half-Life from Model Lake : 1.729E+013  hours   (7.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.1e-007        2.66         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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