ChemSpider 2D Image | 4-Benzyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]-1-piperidinecarbothioamide | C23H29N3O2S2

4-Benzyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]-1-piperidinecarbothioamide

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID12791990

More details:






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

1-Piperidinecarbothioamide, 4-(phenylmethyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
4-Benzyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]-1-piperidincarbothioamid [German] [ACD/IUPAC Name]
4-Benzyl-N-[4-(1-pyrrolidinylsulfonyl)phenyl]-1-piperidinecarbothioamide [ACD/IUPAC Name]
4-Benzyl-N-[4-(1-pyrrolidinylsulfonyl)phényl]-1-pipéridinecarbothioamide [French] [ACD/IUPAC Name]
{[4-({[4-benzylpiperidyl]thioxomethyl}amino)phenyl]sulfonyl}pyrrolidine
4-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
4-benzyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]piperidine-1-carbothioamide
4-BENZYL-N-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]PIPERIDINE-1-CARBOTHIOAMIDE
4-Benzyl-piperidine-1-carbothioic acid [4-(pyrrolidine-1-sulfonyl)-phenyl]-amide
C23H29N3O2S2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 587.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.2±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1335.84
ACD/KOC (pH 5.5): 6011.94
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1335.84
ACD/KOC (pH 7.4): 6011.91
Polar Surface Area: 93 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 339.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.8277
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.649E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9293
   Biowin2 (Non-Linear Model)     :   0.8553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1118  (months      )
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2925
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4149
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 14.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  48.4 
   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 = 124.4025 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 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    :  1.175E+005
      Log Koc:  5.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.180 (BCF = 1514)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.067E+007  hours   (3.778E+006 days)
    Half-Life from Model Lake : 9.892E+008  hours   (4.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0343          2.06         1000       
   Water     8.14            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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