ChemSpider 2D Image | N-({2-[4-(Benzylamino)-4-oxobutanoyl]hydrazino}carbonothioyl)-2-methoxybenzamide | C20H22N4O4S

N-({2-[4-(Benzylamino)-4-oxobutanoyl]hydrazino}carbonothioyl)-2-methoxybenzamide

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID2233056

More details:

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

Butanoic acid, 4-oxo-4-[(phenylmethyl)amino]-, 2-[[(2-methoxybenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[4-(Benzylamino)-4-oxobutanoyl]hydrazino}carbonothioyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-({2-[4-(Benzylamino)-4-oxobutanoyl]hydrazino}carbonothioyl)-2-methoxybenzamide [ACD/IUPAC Name]
N-({2-[4-(Benzylamino)-4-oxobutanoyl]hydrazino}carbonothioyl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
MFCD03904623
N-({[(2-methoxyphenyl)carbonylamino]thioxomethyl}amino)-N'-benzylbutane-1,4-diamide
N-({2-[4-(benzylamino)-4-oxobutanoyl]hydrazino}carbothioyl)-2-methoxybenzamide
N-({2-[4-(benzylamino)-4-oxobutanoyl]hydrazinyl}carbonothioyl)-2-methoxybenzamide
N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-methoxybenzamide
N-[N'-(3-Benzylcarbamoyl-propionyl)-hydrazinocarbothioyl]-2-methoxy-benzamide
More...

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

ZINC05065085 [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: 1.613
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.20
    ACD/KOC (pH 5.5): 113.02
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.30
    ACD/KOC (pH 7.4): 71.64
    Polar Surface Area: 141 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 322.7±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-017  (Modified Grain method)
    Subcooled liquid VP: 3.51E-014 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):  121
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.023E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -18.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2305
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.7426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7973
 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):  4.68E-012 Pa (3.51E-014 mm Hg)
  Log Koa (Koawin est  ): 20.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+005 
       Octanol/air (Koa) model:  4.53E+007 
   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 = 114.0709 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 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    :  2357
      Log Koc:  3.372 

 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 = 0.484 (BCF = 3.048)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+017  hours   (1.08E+016 days)
    Half-Life from Model Lake : 2.827E+018  hours   (1.178E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.66e-006       2.25         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement