ChemSpider 2D Image | Ethyl 4-[5-(2-furylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate | C17H19N3O3S

Ethyl 4-[5-(2-furylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID657234

More details:

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

4-[5-(2-Furylméthyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(2-furanylmethyl)tetrahydro-2-thioxo-1,3,5-triazin-1(2H)-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[5-(2-furylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[5-(2-furylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoat [German] [ACD/IUPAC Name]
4-(5-Furan-2-ylmethyl-2-thioxo-[1,3,5]triazinan-1-yl)-benzoic acid ethyl ester
685130-65-8 [RN]
AC1LFCPA
AGN-PC-0JVWGQ
AKOS001690152
ethyl 4-(5-(furan-2-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.5±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.34
    ACD/KOC (pH 5.5): 210.25
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.36
    ACD/KOC (pH 7.4): 210.51
    Polar Surface Area: 90 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 256.6±5.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  27.3
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1612
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6037
 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):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 9.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.0915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 448.9238 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.155 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1049
      Log Koc:  3.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.445E+004  hours   (1019 days)
    Half-Life from Model Lake : 2.669E+005  hours   (1.112E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0241          0.572        1000       
   Water     17              900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.73            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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