ChemSpider 2D Image | N-Hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(4-pyridinylmethyl)glycinamide | C15H17N3O5S

N-Hydroxy-N2-[(4-methoxyphenyl)sulfonyl]-N2-(4-pyridinylmethyl)glycinamide

  • Molecular FormulaC15H17N3O5S
  • Average mass351.378 Da
  • Monoisotopic mass351.088898 Da
  • ChemSpider ID9007051

More details:






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

Acetamide, N-hydroxy-2-[[(4-methoxyphenyl)sulfonyl](4-pyridinylmethyl)amino]- [ACD/Index Name]
N-Hydroxy-N2-[(4-methoxyphenyl)sulfonyl]-N2-(4-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
N-Hydroxy-N2-[(4-methoxyphenyl)sulfonyl]-N2-(4-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N-Hydroxy-N2-[(4-méthoxyphényl)sulfonyl]-N2-(4-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
N-hydroxy-N2-[(4-methoxyphenyl)sulfonyl]-N2-(pyridin-4-ylmethyl)glycinamide
CGS 27023A Analog 41
N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-4-ylmethyl-amino]-acetamide
OHL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 52.77
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 65.13
Polar Surface Area: 117 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 252.8±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-015  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  1.5e+004
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6545e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.493E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -17.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1116
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8308
 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):  1.09E-010 Pa (8.18E-013 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  2.64E+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 =  27.0473 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.745 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    :  1.313E+004
      Log Koc:  4.118 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+016  hours   (5.923E+014 days)
    Half-Life from Model Lake : 1.551E+017  hours   (6.462E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.62e-006       9.49         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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