ChemSpider 2D Image | N-{4-[2-(4-methylphenoxy)acetohydrazidosulfonyl]phenyl}acetamide | C17H19N3O5S

N-{4-[2-(4-methylphenoxy)acetohydrazidosulfonyl]phenyl}acetamide

  • Molecular FormulaC17H19N3O5S
  • Average mass377.415 Da
  • Monoisotopic mass377.104553 Da
  • ChemSpider ID975440

More details:

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

Acetic acid, 2-(4-methylphenoxy)-, 2-[[4-(acetylamino)phenyl]sulfonyl]hydrazide [ACD/Index Name]
N-(4-{[2-(4-methylphenoxy)acetohydrazido]sulfonyl}phenyl)acetamide
N-[4-({2-[(4-Methylphenoxy)acetyl]hydrazino}sulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({2-[(4-Methylphenoxy)acetyl]hydrazino}sulfonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({2-[(4-methylphenoxy)acetyl]hydrazinyl}sulfonyl)phenyl]acetamide
N-[4-({2-[2-(4-Méthylphénoxy)acétyl]hydrazino}sulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-{4-[2-(4-methylphenoxy)acetohydrazidosulfonyl]phenyl}acetamide
349468-62-8 [RN]
acetic acid, (4-methylphenoxy)-, 2-[[4-(acetylamino)phenyl]sulfonyl]hydrazide
MFCD02140523
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03108149 [DBID]
MLS000553456 [DBID]
SMR000172196 [DBID]
ZINC00895368 [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: 1.604
    Molar Refractivity: 96.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.09
    ACD/KOC (pH 5.5): 111.34
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.36
    ACD/KOC (pH 7.4): 73.53
    Polar Surface Area: 122 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 280.2±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  77.58
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7218.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.450E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1779  (months      )
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7426
 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):  1.05E-009 Pa (7.85E-012 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  1.83E+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 =  39.0265 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 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    :  1582
      Log Koc:  3.199 

 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 = 0.865 (BCF = 7.325)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.241E+012  hours   (1.35E+011 days)
    Half-Life from Model Lake : 3.535E+013  hours   (1.473E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000549        6.58         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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