ChemSpider 2D Image | Methyl [4-({[4-(3-methoxyphenyl)piperazin-1-yl]carbothioyl}amino)phenyl]acetate | C21H25N3O3S

Methyl [4-({[4-(3-methoxyphenyl)piperazin-1-yl]carbothioyl}amino)phenyl]acetate

  • Molecular FormulaC21H25N3O3S
  • Average mass399.507 Da
  • Monoisotopic mass399.161652 Da
  • ChemSpider ID1081607

More details:

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

[4-({[4-(3-Méthoxyphényl)-1-pipérazinyl]carbonothioyl}amino)phényl]acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[[4-(3-methoxyphenyl)-1-piperazinyl]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl [4-({[4-(3-methoxyphenyl)-1-piperazinyl]carbonothioyl}amino)phenyl]acetate [ACD/IUPAC Name]
Methyl [4-({[4-(3-methoxyphenyl)piperazin-1-yl]carbothioyl}amino)phenyl]acetate
Methyl-[4-({[4-(3-methoxyphenyl)-1-piperazinyl]carbonothioyl}amino)phenyl]acetat [German] [ACD/IUPAC Name]
(4-{[4-(3-Methoxy-phenyl)-piperazine-1-carbothioyl]-amino}-phenyl)-acetic acid methyl ester
516458-02-9 [RN]
methyl [4-({[4-(3-methoxyphenyl)piperazin-1-yl]carbonothioyl}amino)phenyl]acetate
methyl 2-(4-(4-(3-methoxyphenyl)piperazine-1-carbothioamido)phenyl)acetate
methyl 2-[4-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate

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

ZINC01111458 [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: 550.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.7±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.69
    ACD/KOC (pH 5.5): 500.18
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.39
    ACD/KOC (pH 7.4): 508.59
    Polar Surface Area: 86 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 316.0±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  31.32
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9230
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1941
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9812
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0728 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.836 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3313
      Log Koc:  3.520 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.006 (BCF = 101.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+010  hours   (1.098E+009 days)
    Half-Life from Model Lake : 2.875E+011  hours   (1.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.78e-005       0.828        1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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