ChemSpider 2D Image | Ethyl 4-{[(4-benzylpiperazin-1-yl)carbothioyl]amino}benzoate | C21H25N3O2S

Ethyl 4-{[(4-benzylpiperazin-1-yl)carbothioyl]amino}benzoate

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID974741

More details:






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

4-{[(4-Benzyl-1-pipérazinyl)carbonothioyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-(phenylmethyl)-1-piperazinyl]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(4-benzyl-1-piperazinyl)carbonothioyl]amino}benzoate [ACD/IUPAC Name]
Ethyl 4-{[(4-benzylpiperazin-1-yl)carbothioyl]amino}benzoate
Ethyl-4-{[(4-benzyl-1-piperazinyl)carbonothioyl]amino}benzoat [German] [ACD/IUPAC Name]
333758-55-7 [RN]
4-[(4-Benzyl-piperazine-1-carbothioyl)-amino]-benzoic acid ethyl ester
ethyl 4-({[4-benzylpiperazinyl]thioxomethyl}amino)benzoate
ethyl 4-[(4-benzylpiperazine-1-carbothioyl)amino]benzoate
ethyl 4-{[(4-benzylpiperazin-1-yl)carbonothioyl]amino}benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40706433 [DBID]
BAS 03058303 [DBID]
MLS000567606 [DBID]
SMR000177850 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 101.64
ACD/KOC (pH 5.5): 922.45
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.07
ACD/KOC (pH 7.4): 1026.15
Polar Surface Area: 77 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 307.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  66.42
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3721 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 :   8.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8721
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2049  (months      )
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1037
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8165
 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):  4.15E-006 Pa (3.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7189 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6449
      Log Koc:  3.810 

 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 = 1.801 (BCF = 63.2)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+010  hours   (5.674E+008 days)
    Half-Life from Model Lake : 1.486E+011  hours   (6.19E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.69e-005       1.26         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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