ChemSpider 2D Image | Methyl 3-{[(4-isobutoxybenzoyl)carbamothioyl]amino}-4-(4-methyl-1-piperazinyl)benzoate | C25H32N4O4S

Methyl 3-{[(4-isobutoxybenzoyl)carbamothioyl]amino}-4-(4-methyl-1-piperazinyl)benzoate

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID12807662

More details:






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

3-{[(4-Isobutoxybenzoyl)carbamothioyl]amino}-4-(4-méthyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperazinyl)-3-[[[[4-(2-methylpropoxy)benzoyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[(4-isobutoxybenzoyl)carbamothioyl]amino}-4-(4-methyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl 3-{[(4-isobutoxybenzoyl)carbamothioyl]amino}-4-(4-methylpiperazin-1-yl)benzoate
methyl 4-(4-methylpiperazin-1-yl)-3-({[4-(2-methylpropoxy)benzoyl]carbamothioyl}amino)benzoate
Methyl-3-{[(4-isobutoxybenzoyl)carbamothioyl]amino}-4-(4-methyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
3-[3-(4-Isobutoxy-benzoyl)-thioureido]-4-(4-methyl-piperazin-1-yl)-benzoic acid methyl ester
methyl 3-({[(4-isobutoxybenzoyl)amino]carbonothioyl}amino)-4-(4-methylpiperazin-1-yl)benzoate
methyl 4-(4-methylpiperazin-1-yl)-3-[({[4-(2-methylpropoxy)phenyl]carbonyl}carbamothioyl)amino]benzoate
METHYL 4-(4-METHYLPIPERAZIN-1-YL)-3-[({[4-(2-METHYLPROPOXY)PHENYL]FORMAMIDO}METHANETHIOYL)AMINO]BENZOATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 137.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 26.26
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 140.07
ACD/KOC (pH 7.4): 939.68
Polar Surface Area: 115 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 393.7±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-015  (Modified Grain method)
    Subcooled liquid VP: 4.68E-012 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):  0.05398
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.269E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -17.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8327
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5923  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0298
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7057
 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):  6.24E-010 Pa (4.68E-012 mm Hg)
  Log Koa (Koawin est  ): 21.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+003 
       Octanol/air (Koa) model:  2.28E+009 
   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 = 226.5938 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  4164
      Log Koc:  3.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.224E-004  L/mol-sec
  Kb Half-Life at pH 8:      30.401  years  
  Kb Half-Life at pH 7:     304.013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.106 (BCF = 1276)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.604E+015  hours   (2.335E+014 days)
    Half-Life from Model Lake : 6.113E+016  hours   (2.547E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       1.28e-007       1.13         1000       
   Water     3               4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 9.33e+003 hr




                    

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