ChemSpider 2D Image | (2E)-3-(2-Chlorophenyl)-N-{[2-(1-piperidinylcarbonyl)phenyl]carbamothioyl}acrylamide | C22H22ClN3O2S

(2E)-3-(2-Chlorophenyl)-N-{[2-(1-piperidinylcarbonyl)phenyl]carbamothioyl}acrylamide

  • Molecular FormulaC22H22ClN3O2S
  • Average mass427.947 Da
  • Monoisotopic mass427.112122 Da
  • ChemSpider ID4856372

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Chlorophenyl)-N-{[2-(1-piperidinylcarbonyl)phenyl]carbamothioyl}acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Chlorophényl)-N-{[2-(1-pipéridinylcarbonyl)phényl]carbamothioyl}acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Chlorphenyl)-N-{[2-(1-piperidinylcarbonyl)phenyl]carbamothioyl}acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(2-chlorophenyl)-N-[[[2-(1-piperidinylcarbonyl)phenyl]amino]thioxomethyl]-, (2E)- [ACD/Index Name]
(2E)-3-(2-chlorophenyl)-N-({[2-(piperidin-1-ylcarbonyl)phenyl]amino}carbonothioyl)acrylamide
(2E)-3-(2-chlorophenyl)-N-({[2-(piperidylcarbonyl)phenyl]amino}thioxomethyl)prop-2-enamide
(2E)-3-(2-chlorophenyl)-N-{[2-(piperidin-1-ylcarbonyl)phenyl]carbamothioyl}prop-2-enamide
(E)-3-(2-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
1-[3-(2-Chloro-phenyl)-acryloyl]-3-[2-(piperidine-1-carbonyl)-phenyl]-thiourea
3-(2-chlorophenyl)-N-({[2-(1-piperidinylcarbonyl)phenyl]amino}carbonothioyl)acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43201163 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 408.29
    ACD/KOC (pH 5.5): 2571.29
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 328.64
    ACD/KOC (pH 7.4): 2069.71
    Polar Surface Area: 94 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 318.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-011 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):  0.4417
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9918
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7804
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  7.31E+003 
   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 =  94.0756 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.7356 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.364 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.327 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8970
      Log Koc:  3.953 

 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 = 2.606 (BCF = 403.8)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.57E+010  hours   (3.154E+009 days)
    Half-Life from Model Lake : 8.258E+011  hours   (3.441E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00841         2.47         1000       
   Water     8.66            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.22            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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