Found 8457 results

Search term: MF = 'C_{21}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | 4-Acetamido-N-[4-(cyclohexylsulfamoyl)phenyl]benzamide | C21H25N3O4S

4-Acetamido-N-[4-(cyclohexylsulfamoyl)phenyl]benzamide

  • Molecular FormulaC21H25N3O4S
  • Average mass415.506 Da
  • Monoisotopic mass415.156586 Da
  • ChemSpider ID2244709

More details:

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

4-Acetamido-N-[4-(cyclohexylsulfamoyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Acetamido-N-[4-(cyclohexylsulfamoyl)phenyl]benzamide [ACD/IUPAC Name]
4-Acétamido-N-[4-(cyclohexylsulfamoyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-N-[4-[(cyclohexylamino)sulfonyl]phenyl]- [ACD/Index Name]
4-(acetylamino)-N-[4-(cyclohexylsulfamoyl)phenyl]benzamide
4-(acetylamino)-N-{4-[(cyclohexylamino)sulfonyl]phenyl}benzamide
4-Acetylamino-N-(4-cyclohexylsulfamoyl-phenyl)-benzamide
827617-41-4 [RN]
MFCD06153101
N-[4-(CYCLOHEXYLSULFAMOYL)PHENYL]-4-ACETAMIDOBENZAMIDE
More...

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

ZINC04740492 [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: 1.626
    Molar Refractivity: 111.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.67
    ACD/KOC (pH 5.5): 1062.74
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.67
    ACD/KOC (pH 7.4): 1062.70
    Polar Surface Area: 113 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 313.9±5.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-016  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  1.989
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0935
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7033
 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):  9.39E-011 Pa (7.04E-013 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+004 
       Octanol/air (Koa) model:  3.61E+004 
   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 =  48.4364 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 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    :  2934
      Log Koc:  3.468 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+012  hours   (7.165E+010 days)
    Half-Life from Model Lake : 1.876E+013  hours   (7.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00847         5.3          1000       
   Water     9.3             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.08            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement