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Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | ethyl 4-[4-(oxolane-2-carbonyl)piperazine-1-carbothioylamino]benzoate | C19H25N3O4S

ethyl 4-[4-(oxolane-2-carbonyl)piperazine-1-carbothioylamino]benzoate

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID2215032

More details:

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

4-({[4-(Tétrahydro-2-furanylcarbonyl)-1-pipérazinyl]carbonothioyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[(tetrahydro-2-furanyl)carbonyl]-1-piperazinyl]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]carbonothioyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]carbothioyl}amino)benzoate
ethyl 4-[4-(oxolane-2-carbonyl)piperazine-1-carbothioylamino]benzoate
ethyl 4-{[4-(oxolane-2-carbonyl)piperazine-1-carbothioyl]amino}benzoate
Ethyl-4-({[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]carbonothioyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{[4-(Tetrahydro-furan-2-carbonyl)-piperazine-1-carbothioyl]-amino}-benzoic acid ethyl ester
664969-12-4 [RN]
AC1MGUPH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41694467 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.28
    ACD/KOC (pH 5.5): 129.59
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.28
    ACD/KOC (pH 7.4): 129.59
    Polar Surface Area: 103 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 296.5±3.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-011  (Modified Grain method)
    Subcooled liquid VP: 8.49E-009 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):  169.1
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -15.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3792
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6210
 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):  1.13E-006 Pa (8.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1525 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.02
      Log Koc:  1.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.482 (BCF = 3.031)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.268E+013  hours   (3.861E+012 days)
    Half-Life from Model Lake : 1.011E+015  hours   (4.213E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.18e-008       1.78         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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