ChemSpider 2D Image | 1-(5-CHLOROPYRIDIN-2-YL)-3-(4-ETHOXYBENZOYL)THIOUREA | C15H14ClN3O2S

1-(5-CHLOROPYRIDIN-2-YL)-3-(4-ETHOXYBENZOYL)THIOUREA

  • Molecular FormulaC15H14ClN3O2S
  • Average mass335.809 Da
  • Monoisotopic mass335.049530 Da
  • ChemSpider ID733683

More details:

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

1-(5-CHLOROPYRIDIN-2-YL)-3-(4-ETHOXYBENZOYL)THIOUREA
Benzamide, N-[[(5-chloro-2-pyridinyl)amino]thioxomethyl]-4-ethoxy- [ACD/Index Name]
N-[(5-Chlor-2-pyridinyl)carbamothioyl]-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide [ACD/IUPAC Name]
N-[(5-Chloro-2-pyridinyl)carbamothioyl]-4-éthoxybenzamide [French] [ACD/IUPAC Name]
1-(5-Chloro-pyridin-2-yl)-3-(4-ethoxy-benzoyl)-thiourea
428830-70-0 [RN]
AC1LHLA3
AGN-PC-0JWU9D
AKOS000457958
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-988/40875260 [DBID]
ZINC00368212 [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: 1.664
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 172.06
    ACD/KOC (pH 5.5): 1385.96
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 157.09
    ACD/KOC (pH 7.4): 1265.38
    Polar Surface Area: 95 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 244.3±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  7.777
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.500E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -12.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   3.6671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  4.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6397 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337.7
      Log Koc:  2.529 

 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 = 1.993 (BCF = 98.37)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+011  hours   (1.049E+010 days)
    Half-Life from Model Lake : 2.748E+012  hours   (1.145E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.77e-006       7.63         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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