ChemSpider 2D Image | 4-Propoxy-N-(3-pyridinylcarbamothioyl)benzamide | C16H17N3O2S

4-Propoxy-N-(3-pyridinylcarbamothioyl)benzamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID1482565

More details:

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

4-Propoxy-N-(3-pyridinylcarbamothioyl)benzamid [German] [ACD/IUPAC Name]
4-Propoxy-N-(3-pyridinylcarbamothioyl)benzamide [ACD/IUPAC Name]
4-Propoxy-N-(3-pyridinylcarbamothioyl)benzamide [French] [ACD/IUPAC Name]
4-propoxy-N-(pyridin-3-ylcarbamothioyl)benzamide
Benzamide, 4-propoxy-N-[(3-pyridinylamino)thioxomethyl]- [ACD/Index Name]
1-(4-Propoxy-benzoyl)-3-pyridin-3-yl-thiourea
3-(4-PROPOXYBENZOYL)-1-(PYRIDIN-3-YL)THIOUREA
383898-42-8 [RN]
4-propoxy-N-[(3-pyridinylamino)carbonothioyl]benzamide
4-propoxy-N-[(pyridin-3-ylamino)carbonothioyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40666403 [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: 1.647
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 42.90
    ACD/KOC (pH 5.5): 495.65
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.59
    ACD/KOC (pH 7.4): 526.82
    Polar Surface Area: 95 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 248.9±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) =  3.34

 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):  13.91
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -12.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.846
      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)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2716
 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  ): 15.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1.72E+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 =  43.6417 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 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    :  384.6
      Log Koc:  2.585 

 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 = 1.875 (BCF = 74.94)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+011  hours   (5.678E+009 days)
    Half-Life from Model Lake : 1.487E+012  hours   (6.194E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       2.1e-006        5.88         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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