ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide | C21H18N4O3S

N-(4-Methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID1241021

More details:

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

N-(4-Methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-(5-oxo-2,3-dihydro[1,3]thiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acétamide [French] [ACD/IUPAC Name]
Thiazolo[3',2':1,2]pyrimido[5,4-b]indole-6(5H)-acetamide, 2,3-dihydro-N-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
697240-99-6 [RN]
N-(4-Methoxy-phenyl)-2-(10-oxo-1,2-dihydro-10H-3-thia-4,9,10a-triaza-cyclopenta[b]fluoren-9-yl)-acetamide
N-(4-methoxyphenyl)-2-(5-oxo(4-hydro-2H,3H-indolo[3,2-d]1,3-thiazolidino[3,2-a]pyrimidin-6-yl))acetamide
N-(4-methoxyphenyl)-2-(5-oxo-2,3-dihydrothiazolo[3',2':1,2]pyrimido[5,4-b]indol-6(5H)-yl)acetamide

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

A3638/0154393 [DBID]
ZINC01427141 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.749
    Molar Refractivity: 111.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.92
    ACD/KOC (pH 5.5): 424.40
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.92
    ACD/KOC (pH 7.4): 424.44
    Polar Surface Area: 101 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 63.2±7.0 dyne/cm
    Molar Volume: 273.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-015  (Modified Grain method)
    Subcooled liquid VP: 2.4E-012 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):  11.54
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1062
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1344  (months      )
   Biowin4 (Primary Survey Model) :   3.7493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1787
 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):  3.2E-010 Pa (2.4E-012 mm Hg)
  Log Koa (Koawin est  ): 20.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+003 
       Octanol/air (Koa) model:  3.56E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5556 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.942E+004
      Log Koc:  4.469 

 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 = 1.449 (BCF = 28.13)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+016  hours   (4.729E+014 days)
    Half-Life from Model Lake : 1.238E+017  hours   (5.159E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       4.24e-007       2.36         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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