ChemSpider 2D Image | Methyl {1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate | C16H21N3O3S

Methyl {1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate

  • Molecular FormulaC16H21N3O3S
  • Average mass335.421 Da
  • Monoisotopic mass335.130371 Da
  • ChemSpider ID2228147

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

{1-[(3,5-Diméthylphényl)carbamothioyl]-3-oxo-2-pipérazinyl}acétate de méthyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-[[(3,5-dimethylphenyl)amino]thioxomethyl]-3-oxo-, methyl ester [ACD/Index Name]
Methyl {1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate [ACD/IUPAC Name]
Methyl-{1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxo-2-piperazinyl}acetat [German] [ACD/IUPAC Name]
[1-(3,5-Dimethyl-phenylthiocarbamoyl)-3-oxo-piperazin-2-yl]-acetic acid methyl ester
1009166-32-8 [RN]
methyl (1-{[(3,5-dimethylphenyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
methyl (1-{[(3,5-dimethylphenyl)amino]carbonothioyl}-3-oxopiperazin-2-yl)acetate
methyl {1-[(3,5-dimethylphenyl)carbamothioyl]-3-oxopiperazin-2-yl}acetate
methyl 2-(1-((3,5-dimethylphenyl)carbamothioyl)-3-oxopiperazin-2-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000581230 [DBID]
SMR000199844 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.29
    ACD/KOC (pH 5.5): 81.58
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.29
    ACD/KOC (pH 7.4): 81.58
    Polar Surface Area: 103 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 266.6±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) =  1.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
        Subcooled liquid VP: 1.32E-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):  446.2
           log Kow used: 1.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  84.324 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.74E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.118E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.44  (KowWin est)
      Log Kaw used:  -12.713  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.153
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2917
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3400  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8666  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5205
       Biowin6 (MITI Non-Linear Model):   0.2364
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4118
     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):  1.76E-006 Pa (1.32E-008 mm Hg)
      Log Koa (Koawin est  ): 14.153
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.7 
           Octanol/air (Koa) model:  34.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.984 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 305.1567 E-12 cm3/molecule-sec
          Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.237 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  112.2
          Log Koc:  2.050 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.231  years  
      Kb Half-Life at pH 7:      12.311  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.409 (BCF = 2.566)
           log Kow used: 1.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.262E+011  hours   (9.426E+009 days)
        Half-Life from Model Lake : 2.468E+012  hours   (1.028E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       5.44e-006       0.841        1000       
       Water     34              900          1000       
       Soil      65.9            1.8e+003     1000       
       Sediment  0.0833          8.1e+003     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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