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Search term: MF = 'C_{20}H_{22}N_{2}O_{5}S'
ChemSpider 2D Image | 2-{[4-(Cyclohexylsulfamoyl)phenyl]carbamoyl}benzoic acid | C20H22N2O5S

2-{[4-(Cyclohexylsulfamoyl)phenyl]carbamoyl}benzoic acid

  • Molecular FormulaC20H22N2O5S
  • Average mass402.464 Da
  • Monoisotopic mass402.124939 Da
  • ChemSpider ID876164

More details:

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

2-{[4-(Cyclohexylsulfamoyl)phenyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[4-(Cyclohexylsulfamoyl)phenyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
Acide 2-{[4-(cyclohexylsulfamoyl)phényl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-[(cyclohexylamino)sulfonyl]phenyl]amino]carbonyl]- [ACD/Index Name]
2-((4-(N-cyclohexylsulfamoyl)phenyl)carbamoyl)benzoic acid
2-({4-[(cyclohexylamino)sulfonyl]anilino}carbonyl)benzoic acid
2-(N-{4-[(cyclohexylamino)sulfonyl]phenyl}carbamoyl)benzoic acid
2-[({4-[(cyclohexylamino)sulfonyl]phenyl}amino)carbonyl]benzoic acid
2-[[4-(cyclohexylsulfamoyl)phenyl]carbamoyl]benzoic acid
514824-92-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41583337 [DBID]
MLS000704941 [DBID]
SMR000231504 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.25
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 287.5±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 6.74E-012 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):  1.025
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -15.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9430
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7903
 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):  8.99E-010 Pa (6.74E-012 mm Hg)
  Log Koa (Koawin est  ): 19.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+003 
       Octanol/air (Koa) model:  8.77E+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 =  38.0205 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.376 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    :  190.4
      Log Koc:  2.280 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+014  hours   (6.364E+012 days)
    Half-Life from Model Lake : 1.666E+015  hours   (6.943E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.44e-005       6.75         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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