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Search term: C21H24ClN3OS (Found by molecular formula)
ChemSpider 2D Image | N-{[3-Chloro-4-(1-piperidinyl)phenyl]carbamothioyl}-4-ethylbenzamide | C21H24ClN3OS

N-{[3-Chloro-4-(1-piperidinyl)phenyl]carbamothioyl}-4-ethylbenzamide

  • Molecular FormulaC21H24ClN3OS
  • Average mass401.953 Da
  • Monoisotopic mass401.132874 Da
  • ChemSpider ID1415377

More details:

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

Benzamide, N-[[[3-chloro-4-(1-piperidinyl)phenyl]amino]thioxomethyl]-4-ethyl- [ACD/Index Name]
N-{[3-Chlor-4-(1-piperidinyl)phenyl]carbamothioyl}-4-ethylbenzamid [German] [ACD/IUPAC Name]
N-{[3-Chloro-4-(1-piperidinyl)phenyl]carbamothioyl}-4-ethylbenzamide [ACD/IUPAC Name]
N-{[3-Chloro-4-(1-pipéridinyl)phényl]carbamothioyl}-4-éthylbenzamide [French] [ACD/IUPAC Name]
1-(3-Chloro-4-piperidin-1-yl-phenyl)-3-(4-ethyl-benzoyl)-thiourea
1-[3-CHLORO-4-(PIPERIDIN-1-YL)PHENYL]-3-(4-ETHYLBENZOYL)THIOUREA
591210-21-8 [RN]
AC1LXZEG
AGN-PC-0K9B33
AKOS002343237
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/41900286 [DBID]
ZINC02170291 [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: 1.653
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2130.45
    ACD/KOC (pH 5.5): 7637.63
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2522.18
    ACD/KOC (pH 7.4): 9041.96
    Polar Surface Area: 76 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 315.7±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  0.005756
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.332E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -10.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6435
   Biowin2 (Non-Linear Model)     :   0.2733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2462
 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):  4.93E-008 Pa (3.7E-010 mm Hg)
  Log Koa (Koawin est  ): 17.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.8 
       Octanol/air (Koa) model:  2.96E+004 
   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 = 106.7287 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 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    :  1.752E+004
      Log Koc:  4.244 

 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 = 4.452 (BCF = 2.83e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+009  hours   (4.916E+007 days)
    Half-Life from Model Lake : 1.287E+010  hours   (5.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00269         2.4          1000       
   Water     0.785           4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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