ChemSpider 2D Image | Dimethyl 2-{[(4-methylpiperazin-1-yl)carbothioyl]amino}terephthalate | C16H21N3O4S

Dimethyl 2-{[(4-methylpiperazin-1-yl)carbothioyl]amino}terephthalate

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID1425524

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[(4-methyl-1-piperazinyl)thioxomethyl]amino]-, dimethyl ester [ACD/Index Name]
2-[[(4-methyl-1-piperazinyl)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester
2-{[(4-Méthyl-1-pipérazinyl)carbonothioyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl 2-{[(4-methylpiperazin-1-yl)carbothioyl]amino}terephthalate
Dimethyl-2-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}terephthalat [German] [ACD/IUPAC Name]
831229-99-3 [RN]
dimethyl 2-(4-methylpiperazine-1-carbothioamido)terephthalate
dimethyl 2-[(4-methylpiperazine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
dimethyl 2-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}benzene-1,4-dicarboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.0±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: 239.2±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 94.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 15.13
    ACD/KOC (pH 5.5): 169.66
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.14
    ACD/KOC (pH 7.4): 584.56
    Polar Surface Area: 103 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 270.8±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  1.088e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1764.8 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 :   5.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9335
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5007
   Biowin6 (MITI Non-Linear Model):   0.2115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4680
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 13.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  8.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.4673 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.69
      Log Koc:  1.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.169E+011  hours   (9.038E+009 days)
    Half-Life from Model Lake : 2.366E+012  hours   (9.859E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.26e-007       1.43         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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