ChemSpider 2D Image | N-[4-(Diallylsulfamoyl)phenyl]-2-phenoxyacetamide | C20H22N2O4S

N-[4-(Diallylsulfamoyl)phenyl]-2-phenoxyacetamide

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID1032037

More details:

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

Acetamide, N-[4-[(di-2-propen-1-ylamino)sulfonyl]phenyl]-2-phenoxy- [ACD/Index Name]
N-[4-(Diallylsulfamoyl)phenyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[4-(Diallylsulfamoyl)phenyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[4-(Diallylsulfamoyl)phényl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
713112-37-9 [RN]
AC1LNSRE
acetamide, N-[4-[(di-2-propenylamino)sulfonyl]phenyl]-2-phenoxy-
AGN-PC-0K29VL
AKOS000497347
ARONIS007726
More...

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

AN-329/42667740 [DBID]
ZINC01004071 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 106.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.84
    ACD/KOC (pH 5.5): 2131.81
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.84
    ACD/KOC (pH 7.4): 2131.80
    Polar Surface Area: 84 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 312.7±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.53E-010 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):  0.8302
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0337
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1436
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5576
 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):  8.71E-008 Pa (6.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  910 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4041 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+004
      Log Koc:  4.139 

 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 = 2.591 (BCF = 390.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.358E+009  hours   (3.899E+008 days)
    Half-Life from Model Lake : 1.021E+011  hours   (4.253E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00187         2.13         1000       
   Water     10.6            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.71            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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