ChemSpider 2D Image | N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-4-(2-methyl-2-propanyl)benzamide | C26H29N3O3S2

N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC26H29N3O3S2
  • Average mass495.657 Da
  • Monoisotopic mass495.165039 Da
  • ChemSpider ID1404437

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[[[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-({4-[Benzyl(méthyl)sulfamoyl]phényl}carbamothioyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-{[(4-{[methylbenzylamino]sulfonyl}phenyl)amino]thioxomethyl}carboxamide
1-{4-[BENZYL(METHYL)SULFAMOYL]PHENYL}-3-(4-TERT-BUTYLBENZOYL)THIOUREA
496031-63-1 [RN]
AC1LX0Y4
AGN-PC-0K95PZ
ARONIS003321
More...

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

AN-329/41561687 [DBID]
ZINC02135434 [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: 1.636
    Molar Refractivity: 140.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4228.22
    ACD/KOC (pH 5.5): 13712.79
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4045.50
    ACD/KOC (pH 7.4): 13120.20
    Polar Surface Area: 119 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 391.5±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-016  (Modified Grain method)
    Subcooled liquid VP: 3.78E-013 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):  0.00435
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1732e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.858E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -12.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.8067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8053  (months      )
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3888
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9819
 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):  5.04E-011 Pa (3.78E-013 mm Hg)
  Log Koa (Koawin est  ): 18.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+004 
       Octanol/air (Koa) model:  1.88E+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 =  33.8340 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.794 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    :  7.687E+004
      Log Koc:  4.886 

 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 = 4.028 (BCF = 1.068e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+011  hours   (1.234E+010 days)
    Half-Life from Model Lake : 3.232E+012  hours   (1.347E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0295          7.59         1000       
   Water     2.28            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54              1.3e+004     0          
     Persistence Time: 4.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement