ChemSpider 2D Image | N-Hydroxy-2-{[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino}-3-methylbenzamide | C21H21N3O5S

N-Hydroxy-2-{[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino}-3-methylbenzamide

  • Molecular FormulaC21H21N3O5S
  • Average mass427.474 Da
  • Monoisotopic mass427.120178 Da
  • ChemSpider ID4215

More details:






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

Benzamide, N-hydroxy-2-[[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino]-3-methyl- [ACD/Index Name]
N-Hydroxy-2-{[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino}-3-methylbenzamid [German] [ACD/IUPAC Name]
N-Hydroxy-2-{[(4-methoxyphenyl)sulfonyl](3-pyridinylmethyl)amino}-3-methylbenzamide [ACD/IUPAC Name]
N-Hydroxy-2-{[(4-méthoxyphényl)sulfonyl](3-pyridinylméthyl)amino}-3-méthylbenzamide [French] [ACD/IUPAC Name]
206551-25-9 [RN]
CHEMBL70176
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]benzamide
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
WAY

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

WAY-151693 [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: 1.637
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.51
ACD/KOC (pH 5.5): 143.80
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.54
ACD/KOC (pH 7.4): 144.31
Polar Surface Area: 117 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 312.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.77E-015 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):  125.1
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.712E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -17.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5760
   Biowin2 (Non-Linear Model)     :   0.1331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   3.2208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3213
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  2.36E-013 Pa (1.77E-015 mm Hg)
  Log Koa (Koawin est  ): 20.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+007 
       Octanol/air (Koa) model:  1.97E+008 
   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 =  34.5439 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.716 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    :  4.211E+004
      Log Koc:  4.624 

 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 = 1.570 (BCF = 37.14)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.467E+016  hours   (1.861E+015 days)
    Half-Life from Model Lake : 4.873E+017  hours   (2.03E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000147        7.43         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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