ChemSpider 2D Image | 2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide | C21H19N5O3S2

2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

  • Molecular FormulaC21H19N5O3S2
  • Average mass453.537 Da
  • Monoisotopic mass453.092926 Da
  • ChemSpider ID2245213

More details:

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

2-[(6-Amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(6-éthoxy-1,3-benzothiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
2-[(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-1-phenyl-2-pyrimidinyl)thio]-N-(6-ethoxy-2-benzothiazolyl)- [ACD/Index Name]
2-(6-Amino-4-oxo-1-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-(6-ethoxy-benzothiazol-2-yl)-acetamide
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
2-[(6-amino-4-oxo-1-phenyl-1,4-dihydro-2-pyrimidinyl)thio]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
831187-71-4 [RN]

    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: 1.730
    Molar Refractivity: 122.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.67
    ACD/KOC (pH 5.5): 510.89
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.05
    ACD/KOC (pH 7.4): 479.52
    Polar Surface Area: 163 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 307.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-017  (Modified Grain method)
    Subcooled liquid VP: 7.55E-014 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):  4.347
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.172 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.219E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -19.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1556
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1310  (months      )
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1108
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0229
 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):  1.01E-011 Pa (7.55E-014 mm Hg)
  Log Koa (Koawin est  ): 22.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+005 
       Octanol/air (Koa) model:  3.27E+009 
   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 =  97.1642 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.025E+006
      Log Koc:  6.011 

 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 = 1.565 (BCF = 36.77)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.793E+017  hours   (3.247E+016 days)
    Half-Life from Model Lake : 8.501E+018  hours   (3.542E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       2.37e-007       2.6          1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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