ChemSpider 2D Image | Propyl {1-[(4-methoxybenzoyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate | C18H23N3O5S

Propyl {1-[(4-methoxybenzoyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate

  • Molecular FormulaC18H23N3O5S
  • Average mass393.457 Da
  • Monoisotopic mass393.135834 Da
  • ChemSpider ID3965665

More details:

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

{1-[(4-Méthoxybenzoyl)carbamothioyl]-3-oxo-2-pipérazinyl}acétate de propyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[[(4-methoxybenzoyl)amino]thioxomethyl]-3-oxo-, propyl ester [ACD/Index Name]
Propyl {1-[(4-methoxybenzoyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate [ACD/IUPAC Name]
Propyl-{1-[(4-methoxybenzoyl)carbamothioyl]-3-oxo-2-piperazinyl}acetat [German] [ACD/IUPAC Name]
[1-(4-Methoxy-benzoylaminocarbothioyl)-3-oxo-piperazin-2-yl]-acetic acid propyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD05871391
propyl (1-{[(4-methoxybenzoyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
propyl (1-{[(4-methoxybenzoyl)amino]carbonothioyl}-3-oxopiperazin-2-yl)acetate
propyl (1-{[(4-methoxyphenyl)carbonyl]carbamothioyl}-3-oxopiperazin-2-yl)acetate
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.569
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 49.79
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 48.09
    Polar Surface Area: 129 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 312.0±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  127.3
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -13.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4968
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   4.2024  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6943
   Biowin6 (MITI Non-Linear Model):   0.4366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1811
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  367 
   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 = 133.7538 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 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    :  119.2
      Log Koc:  2.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.582 (BCF = 3.818)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+012  hours   (6.469E+010 days)
    Half-Life from Model Lake : 1.694E+013  hours   (7.057E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000555        1.92         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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