ChemSpider 2D Image | 4-(Benzyloxy)-N-{[5-(butyrylamino)-2-chlorophenyl]carbamothioyl}benzamide | C25H24ClN3O3S

4-(Benzyloxy)-N-{[5-(butyrylamino)-2-chlorophenyl]carbamothioyl}benzamide

  • Molecular FormulaC25H24ClN3O3S
  • Average mass481.994 Da
  • Monoisotopic mass481.122681 Da
  • ChemSpider ID899327

More details:

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

4-(Benzyloxy)-N-{[5-(butyrylamino)-2-chlorophenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-{[5-(butyrylamino)-2-chlorophényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
4-(Benzyloxy)-N-{[5-(butyrylamino)-2-chlorphenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
Benzamide, N-[[[2-chloro-5-[(1-oxobutyl)amino]phenyl]amino]thioxomethyl]-4-(phenylmethoxy)- [ACD/Index Name]
4-(benzyloxy)-N-{[5-(butanoylamino)-2-chlorophenyl]carbamothioyl}benzamide
639052-28-1 [RN]
AC1LKREI
AGN-PC-0JZTJF
AKOS000468055
MCULE-9192802566
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/41728371 [DBID]
ZINC00724766 [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: 1.676
    Molar Refractivity: 135.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2841.84
    ACD/KOC (pH 5.5): 10318.18
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2706.52
    ACD/KOC (pH 7.4): 9826.85
    Polar Surface Area: 112 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 361.4±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-017  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  0.007137
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1323e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.302E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -13.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2261
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0016
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0537
 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):  6.39E-012 Pa (4.79E-014 mm Hg)
  Log Koa (Koawin est  ): 19.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E+005 
       Octanol/air (Koa) model:  9.27E+006 
   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 = 119.6291 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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    :  3.693E+004
      Log Koc:  4.567 

 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 = 3.913 (BCF = 8190)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+012  hours   (8.461E+010 days)
    Half-Life from Model Lake : 2.215E+013  hours   (9.23E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00761         2.15         1000       
   Water     1.48            4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 9.82e+003 hr

    Click to predict properties on the Chemicalize site


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