ChemSpider 2D Image | Ethyl 4-[({2-[4-(4-chloro-2-methylphenyl)-1-piperazinyl]ethyl}carbamothioyl)amino]benzoate | C23H29ClN4O2S

Ethyl 4-[({2-[4-(4-chloro-2-methylphenyl)-1-piperazinyl]ethyl}carbamothioyl)amino]benzoate

  • Molecular FormulaC23H29ClN4O2S
  • Average mass461.020 Da
  • Monoisotopic mass460.169983 Da
  • ChemSpider ID2231157

More details:

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

4-[({2-[4-(4-Chloro-2-méthylphényl)-1-pipérazinyl]éthyl}carbamothioyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[2-[4-(4-chloro-2-methylphenyl)-1-piperazinyl]ethyl]amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({2-[4-(4-chloro-2-methylphenyl)-1-piperazinyl]ethyl}carbamothioyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({2-[4-(4-chlor-2-methylphenyl)-1-piperazinyl]ethyl}carbamothioyl)amino]benzoat [German] [ACD/IUPAC Name]
ETHYL 4-[({2-[4-(4-CHLORO-2-METHYLPHENYL)PIPERAZIN-1-YL]ETHYL}CARBAMOTHIOYL)AMINO]BENZOATE
ethyl 4-{[({2-[4-(4-chloro-2-methylphenyl)-1-piperazinyl]ethyl}amino)carbonothioyl]amino}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.8±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 210.92
ACD/KOC (pH 5.5): 822.58
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1972.35
ACD/KOC (pH 7.4): 7692.18
Polar Surface Area: 89 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 367.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.38E-010 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):  2.494
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12986 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 :   6.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3741
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6334
 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):  9.84E-008 Pa (7.38E-010 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  2.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.1459 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.490 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.414E+004
      Log Koc:  4.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.649 (BCF = 445.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+012  hours   (8.73E+010 days)
    Half-Life from Model Lake : 2.286E+013  hours   (9.524E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.88e-006       0.983        1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement