ChemSpider 2D Image | Ethyl ({4-oxo-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetate | C21H16F3N3O3S

Ethyl ({4-oxo-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetate

  • Molecular FormulaC21H16F3N3O3S
  • Average mass447.430 Da
  • Monoisotopic mass447.086456 Da
  • ChemSpider ID1613727

More details:

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

({4-Oxo-3-[3-(trifluorométhyl)phényl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4,5-dihydro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyrimido[5,4-b]indol-2-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl ({4-oxo-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Ethyl-({4-oxo-3-[3-(trifluormethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
536716-44-6 [RN]
ethyl ({4-oxo-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl}thio)acetate
ethyl 2-((4-oxo-3-(3-(trifluoromethyl)phenyl)-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)acetate
ethyl 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetate

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

EU-0089084 [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: 604.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.6±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 924.51
    ACD/KOC (pH 5.5): 4619.56
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 924.50
    ACD/KOC (pH 7.4): 4619.48
    Polar Surface Area: 100 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 305.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.4154
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.680E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3984
   Biowin2 (Non-Linear Model)     :   0.0959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7834  (months      )
   Biowin4 (Primary Survey Model) :   3.3622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3510
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  1E+006 
   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 =  86.8260 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 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    :  1.196E+005
      Log Koc:  5.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.520 (BCF = 330.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+013  hours   (5.696E+011 days)
    Half-Life from Model Lake : 1.491E+014  hours   (6.213E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.15e-006       2.96         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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