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

    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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