ChemSpider 2D Image | N-[4-({2-[(4-tert-Butylphenoxy)acetyl]hydrazino}sulfonyl)phenyl]acetamide | C20H25N3O5S

N-[4-({2-[(4-tert-Butylphenoxy)acetyl]hydrazino}sulfonyl)phenyl]acetamide

  • Molecular FormulaC20H25N3O5S
  • Average mass419.495 Da
  • Monoisotopic mass419.151489 Da
  • ChemSpider ID875217

More details:

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

Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-, 2-[[4-(acetylamino)phenyl]sulfonyl]hydrazide [ACD/Index Name]
N-[4-({2-[(4-tert-Butylphenoxy)acetyl]hydrazino}sulfonyl)phenyl]acetamide
N-{4-[(2-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}hydrazino)sulfonyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2-{[4-(2-Methyl-2-propanyl)phenoxy]acetyl}hydrazino)sulfonyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2-{2-[4-(2-Méthyl-2-propanyl)phénoxy]acétyl}hydrazino)sulfonyl]phényl}acétamide [French] [ACD/IUPAC Name]
461026-74-4 [RN]
AC1LK7V5
acetic acid, [4-(1,1-dimethylethyl)phenoxy]-, 2-[[4-(acetylamino)phenyl]sulfonyl]hydrazide
AGN-PC-0JZDIK
ARONIS002199
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41128242 [DBID]
MLS000540132 [DBID]
SMR000162337 [DBID]
ZINC00674774 [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: 1.581
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.53
    ACD/KOC (pH 5.5): 542.73
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 30.69
    ACD/KOC (pH 7.4): 357.95
    Polar Surface Area: 122 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 330.6±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  2.924
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.417E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7060
   Biowin2 (Non-Linear Model)     :   0.5667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9477  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4026
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 16.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.79E+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 =  38.8291 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.306 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    :  6969
      Log Koc:  3.843 

 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 = 1.914 (BCF = 81.98)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+012  hours   (6.086E+010 days)
    Half-Life from Model Lake : 1.593E+013  hours   (6.639E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00378         6.61         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.622           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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