ChemSpider 2D Image | Methyl 2-({[4-(3-methoxybenzyl)piperazin-1-yl]carbothioyl}amino)-4,5-dimethylthiophene-3-carboxylate | C21H27N3O3S2

Methyl 2-({[4-(3-methoxybenzyl)piperazin-1-yl]carbothioyl}amino)-4,5-dimethylthiophene-3-carboxylate

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID1088464

More details:

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

2-({[4-(3-Méthoxybenzyl)-1-pipérazinyl]carbonothioyl}amino)-4,5-diméthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]thioxomethyl]amino]-4,5-dimethyl-, methyl ester [ACD/Index Name]
Methyl 2-({[4-(3-methoxybenzyl)-1-piperazinyl]carbonothioyl}amino)-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-({[4-(3-methoxybenzyl)piperazin-1-yl]carbothioyl}amino)-4,5-dimethylthiophene-3-carboxylate
Methyl-2-({[4-(3-methoxybenzyl)-1-piperazinyl]carbonothioyl}amino)-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-{[4-(3-Methoxy-benzyl)-piperazine-1-carbothioyl]-amino}-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
methyl 2-({[4-(3-methoxybenzyl)piperazin-1-yl]carbonothioyl}amino)-4,5-dimethylthiophene-3-carboxylate
methyl 2-(4-(3-methoxybenzyl)piperazine-1-carbothioamido)-4,5-dimethylthiophene-3-carboxylate
methyl 2-[({4-[(3-methoxyphenyl)methyl]piperazinyl}thioxomethyl)amino]-4,5-dimethylthiophene-3-carboxylate
MFCD05066058

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 122.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1423.28
    ACD/KOC (pH 5.5): 6143.01
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1545.97
    ACD/KOC (pH 7.4): 6672.54
    Polar Surface Area: 114 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 337.3±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  12.03
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.204E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9614
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8644  (months      )
   Biowin4 (Primary Survey Model) :   3.3086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1428
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2286
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.7415 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.016 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3766
      Log Koc:  3.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.916E+011  hours   (2.048E+010 days)
    Half-Life from Model Lake : 5.363E+012  hours   (2.234E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       5.66e-006       0.667        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement