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Search term: MF = 'C_{21}H_{23}N_{3}O_{3}S_{2}'
ChemSpider 2D Image | N-{[4-(Diallylsulfamoyl)phenyl]carbamothioyl}-2-phenylacetamide | C21H23N3O3S2

N-{[4-(Diallylsulfamoyl)phenyl]carbamothioyl}-2-phenylacetamide

  • Molecular FormulaC21H23N3O3S2
  • Average mass429.556 Da
  • Monoisotopic mass429.118073 Da
  • ChemSpider ID1032027

More details:

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

Benzeneacetamide, N-[[[4-[(di-2-propen-1-ylamino)sulfonyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(Diallylsulfamoyl)phenyl]carbamothioyl}-2-phenylacetamid [German] [ACD/IUPAC Name]
N-{[4-(Diallylsulfamoyl)phenyl]carbamothioyl}-2-phenylacetamide [ACD/IUPAC Name]
N-{[4-(Diallylsulfamoyl)phényl]carbamothioyl}-2-phénylacétamide [French] [ACD/IUPAC Name]
3-{4-[BIS(PROP-2-EN-1-YL)SULFAMOYL]PHENYL}-1-(2-PHENYLACETYL)THIOUREA
791794-55-3 [RN]
AC1LNSQK
AGN-PC-0K29VC
ARONIS008743
benzeneacetamide, N-[[[4-[(di-2-propenylamino)sulfonyl]phenyl]amino]thioxomethyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42667707 [DBID]
ZINC01004059 [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: 1.634
    Molar Refractivity: 119.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.52
    ACD/KOC (pH 5.5): 2293.08
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 343.94
    ACD/KOC (pH 7.4): 2269.50
    Polar Surface Area: 119 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 335.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-014  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.7352
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1583
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4513
 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):  2.31E-009 Pa (1.73E-011 mm Hg)
  Log Koa (Koawin est  ): 16.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+003 
       Octanol/air (Koa) model:  4.22E+003 
   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 =  90.1381 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  1.436E+004
      Log Koc:  4.157 

 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 = 2.398 (BCF = 249.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.144E+010  hours   (3.393E+009 days)
    Half-Life from Model Lake : 8.884E+011  hours   (3.702E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00599         2.28         1000       
   Water     8.93            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  2.81            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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