ChemSpider 2D Image | 7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile | C15H13N3O2S

7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID544661

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

5H-Thiazolo[3,2-a]pyrimidine-6-carbonitrile, 7-(4-ethoxyphenyl)-2,3-dihydro-5-oxo- [ACD/Index Name]
7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-carbonitril [German] [ACD/IUPAC Name]
7-(4-Ethoxyphenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile [ACD/IUPAC Name]
7-(4-Éthoxyphényl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile [French] [ACD/IUPAC Name]
361990-32-1 [RN]
7-(4-ethoxyphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
7-(4-ethoxyphenyl)-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
7-(4-ethoxyphenyl)-5-oxo-4-hydro-2H,3H-1,3-thiazolidino[3,2-a]pyrimidine-6-carbonitrile
AC1LCEW2
AGN-PC-0JU0Z6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05515386 [DBID]
ZINC00128707 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 459.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.10
ACD/KOC (pH 5.5): 219.43
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.10
ACD/KOC (pH 7.4): 219.43
Polar Surface Area: 91 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 218.3±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-010  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  14.08
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -14.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2541
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3372
   Biowin6 (MITI Non-Linear Model):   0.0935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2291
 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):  8.24E-006 Pa (6.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  1.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5360 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4401
      Log Koc:  3.644 

 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 = 1.716 (BCF = 51.98)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+013  hours   (8.812E+011 days)
    Half-Life from Model Lake : 2.307E+014  hours   (9.613E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       7.44e-009       5.4          1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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