ChemSpider 2D Image | Ethyl 4-[(4-allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoate | C23H23N5O3S

Ethyl 4-[(4-allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoate

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID995894

More details:

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

4-[(4-Allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4,5,6,7,8,9-hexahydro-5-oxo-4-(2-propen-1-yl)[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(4-allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(4-allyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino]benzoat [German] [ACD/IUPAC Name]
578724-12-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-((4-allyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)amino)benzoate
ethyl 4-[(5-oxo-4-prop-2-enyl-4,6,7,8,9,11-hexahydrobenzo[b]thiopheno[3,2-e]1,2,4-triazolo[4,3-a]pyrimidinyl)amino]benzoate
ethyl 4-{[(1Z)-5-oxo-4-(prop-2-en-1-yl)-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1(2H)-ylidene]amino}benzoate
ethyl 4-{[5-oxo-4-(prop-2-en-1-yl)-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]amino}benzoate

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

MLS000594192 [DBID]
SMR000143210 [DBID]
ZINC00935538 [DBID]
ZINC01268412 [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: 717.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.9±3.0 kJ/mol
    Flash Point: 387.9±35.7 °C
    Index of Refraction: 1.729
    Molar Refractivity: 123.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4436.44
    ACD/KOC (pH 5.5): 14191.59
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4440.30
    ACD/KOC (pH 7.4): 14203.96
    Polar Surface Area: 118 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 309.5±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-011 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):  0.0005228
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -17.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0071  (months      )
   Biowin4 (Primary Survey Model) :   3.3881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2338
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9512
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 23.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  8.28E+010 
   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 = 130.0801 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.292E+005
      Log Koc:  5.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.285E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.125  years  
  Kb Half-Life at pH 7:      51.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.122 (BCF = 1.324e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.404E+015  hours   (3.918E+014 days)
    Half-Life from Model Lake : 1.026E+017  hours   (4.275E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       3.53e-008       1.82         1000       
   Water     1.89            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.6e+003 hr

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