ChemSpider 2D Image | 4-Ethoxy-N-[(3-pyridinylmethyl)carbamothioyl]benzamide | C16H17N3O2S

4-Ethoxy-N-[(3-pyridinylmethyl)carbamothioyl]benzamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID768766

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

4-Ethoxy-N-[(3-pyridinylmethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-[(3-pyridinylmethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
4-Éthoxy-N-[(3-pyridinylméthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethoxy-N-[[(3-pyridinylmethyl)amino]thioxomethyl]- [ACD/Index Name]
(4-ethoxyphenyl)-N-{[(3-pyridylmethyl)amino]thioxomethyl}carboxamide
1-(4-Ethoxy-benzoyl)-3-pyridin-3-ylmethyl-thiourea
3-(4-ETHOXYBENZOYL)-1-(PYRIDIN-3-YLMETHYL)THIOUREA
3-(4-ETHOXYBENZOYL)-1-[(PYRIDIN-3-YL)METHYL]THIOUREA
428823-85-2 [RN]
4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000681086 [DBID]
SMR000269345 [DBID]
ZINC00450595 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.60
    ACD/KOC (pH 5.5): 295.39
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.53
    ACD/KOC (pH 7.4): 308.73
    Polar Surface Area: 95 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 254.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  866.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9950
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1215  (months      )
   Biowin4 (Primary Survey Model) :   3.8619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2487
   Biowin6 (MITI Non-Linear Model):   0.0654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3049
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8819 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1729
      Log Koc:  3.238 

 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 = 1.429 (BCF = 26.84)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.62E+011  hours   (2.342E+010 days)
    Half-Life from Model Lake : 6.131E+012  hours   (2.555E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       5.56e-007       2.47         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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