ChemSpider 2D Image | 4-methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide | C18H19N3O3S

4-methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID1404491

More details:






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

4-Methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
4-Méthoxy-N-{[2-(3-phénylpropanoyl)hydrazino]carbonothioyl}benzamide [French] [ACD/IUPAC Name]
4-methoxy-N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide
Benzenepropanoic acid, 2-[[(4-methoxybenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
4-methoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
4-Methoxy-N-[N'-(3-phenyl-propionyl)-hydrazinocarbothioyl]-benzamide
4-methoxy-N-{[2-(3-phenylpropanoyl)hydrazinyl]carbonothioyl}benzamide
501106-23-6 [RN]
AC1LX13S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41564957 [DBID]
MLS000324964 [DBID]
SMR000160639 [DBID]
ZINC02135577 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.95
    ACD/KOC (pH 5.5): 327.31
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 15.56
    ACD/KOC (pH 7.4): 221.85
    Polar Surface Area: 112 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 283.7±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) =  3.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
        Subcooled liquid VP: 5.21E-011 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):  13.44
           log Kow used: 3.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.413 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.654E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.07  (KowWin est)
      Log Kaw used:  -12.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.319
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1022
       Biowin2 (Non-Linear Model)     :   0.9948
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2441  (months      )
       Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3342
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3698
     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):  6.95E-009 Pa (5.21E-011 mm Hg)
      Log Koa (Koawin est  ): 15.319
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  432 
           Octanol/air (Koa) model:  512 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 103.7818 E-12 cm3/molecule-sec
          Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.237 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1958
          Log Koc:  3.292 
    
     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 = 1.661 (BCF = 45.82)
           log Kow used: 3.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.021E+010  hours   (3.342E+009 days)
        Half-Life from Model Lake :  8.75E+011  hours   (3.646E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.33  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.20  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       0.00206         2.47         1000       
       Water     10.5            1.44e+003    1000       
       Soil      89.1            2.88e+003    1000       
       Sediment  0.312           1.3e+004     0          
         Persistence Time: 2.65e+003 hr
    
    
    
    
                        

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