ChemSpider 2D Image | 8-Chloro-3-[(E)-(3-hydroxybenzylidene)amino]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C17H11ClN4O2

8-Chloro-3-[(E)-(3-hydroxybenzylidene)amino]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC17H11ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5257997

  • Double-bond stereo - Double-bond stereo

More details:

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

4H-Pyrimido[5,4-b]indol-4-one, 8-chloro-3,5-dihydro-3-[[(1E)-(3-hydroxyphenyl)methylene]amino]- [ACD/Index Name]
8-Chlor-3-[(E)-(3-hydroxybenzyliden)amino]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
8-Chloro-3-[(E)-(3-hydroxybenzylidene)amino]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
8-Chloro-3-[(E)-(3-hydroxybenzylidène)amino]-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
840471-23-0 [RN]
8-chloro-3-[(3-hydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
8-chloro-3-[(E)-(3-hydroxyphenyl)methylideneamino]-5H-pyrimido[5,4-b]indol-4-one
8-Chloro-3-{[(E)-(3-hydroxyphenyl)methylene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
8-chloro-3-{[(E)-(3-hydroxyphenyl)methylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

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

ZINC00522483 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 6.44E-010 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):  2318
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.865E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -14.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.1630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1429
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5497
 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):  8.59E-008 Pa (6.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.9 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.1794 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.517E+005
      Log Koc:  5.181 

 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 = 0.269 (BCF = 1.858)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+013  hours   (7.116E+011 days)
    Half-Life from Model Lake : 1.863E+014  hours   (7.763E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.58e-006       1.49         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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