ChemSpider 2D Image | N-(4-{[4-(2-Naphthyloxy)phenyl]sulfamoyl}phenyl)acetamide | C24H20N2O4S

N-(4-{[4-(2-Naphthyloxy)phenyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID1025144

More details:

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

Acetamide, N-[4-[[[4-(2-naphthalenyloxy)phenyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(2-Naphthyloxy)phenyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(2-Naphthyloxy)phenyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(2-Naphtyloxy)phényl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
443675-98-7 [RN]
AC1LOBCX
AGN-PC-0K25GL
AKOS003277125
MCULE-3221245400
MolPort-001-623-548
More...

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

AK-918/41051635 [DBID]
ZINC00991941 [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: 1.690
    Molar Refractivity: 121.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2472.15
    ACD/KOC (pH 5.5): 9339.44
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2414.53
    ACD/KOC (pH 7.4): 9121.78
    Polar Surface Area: 93 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 316.3±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.02756
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -13.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8837
   Biowin2 (Non-Linear Model)     :   0.8590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1311  (months      )
   Biowin4 (Primary Survey Model) :   3.5063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1290
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0648
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 19.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  4.93E+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 =  99.9218 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 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    :  2.557E+005
      Log Koc:  5.408 

 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 = 3.667 (BCF = 4642)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+012  hours   (8.901E+010 days)
    Half-Life from Model Lake :  2.33E+013  hours   (9.71E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00164         2.57         1000       
   Water     3.44            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement