ChemSpider 2D Image | N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-ethylbenzamide | C15H14ClN3OS

N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-ethylbenzamide

  • Molecular FormulaC15H14ClN3OS
  • Average mass319.809 Da
  • Monoisotopic mass319.054596 Da
  • ChemSpider ID2266842

More details:

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

Benzamide, N-[[(5-chloro-2-pyridinyl)amino]thioxomethyl]-4-ethyl- [ACD/Index Name]
N-[(5-Chlor-2-pyridinyl)carbamothioyl]-4-ethylbenzamid [German] [ACD/IUPAC Name]
N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-ethylbenzamide [ACD/IUPAC Name]
N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-éthylbenzamide [French] [ACD/IUPAC Name]
1-(5-Chloro-pyridin-2-yl)-3-(4-ethyl-benzoyl)-thiourea
1-(5-CHLOROPYRIDIN-2-YL)-3-(4-ETHYLBENZOYL)THIOUREA
839696-28-5 [RN]
AC1MH1SM
AGN-PC-0KNLKH
AKOS000470949
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04841615 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.675
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.07
    ACD/KOC (pH 5.5): 1189.97
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 123.74
    ACD/KOC (pH 7.4): 1058.76
    Polar Surface Area: 86 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 236.6±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  3.87
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7333
   Biowin2 (Non-Linear Model)     :   0.6843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0111
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9302
 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):  4.01E-006 Pa (3.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  690 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3814 E-12 cm3/molecule-sec
      Half-Life =     0.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805
      Log Koc:  2.906 

 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 = 2.352 (BCF = 224.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+010  hours   (5.494E+008 days)
    Half-Life from Model Lake : 1.439E+011  hours   (5.994E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.56e-005       19.2         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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