ChemSpider 2D Image | N-[4-(Dimethylsulfamoyl)phenyl]-2,2-dimethylpropanamide | C13H20N2O3S

N-[4-(Dimethylsulfamoyl)phenyl]-2,2-dimethylpropanamide

  • Molecular FormulaC13H20N2O3S
  • Average mass284.375 Da
  • Monoisotopic mass284.119476 Da
  • ChemSpider ID1678382

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

N-[4-(Dimethylsulfamoyl)phenyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylsulfamoyl)phenyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[4-(Diméthylsulfamoyl)phényl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-[(dimethylamino)sulfonyl]phenyl]-2,2-dimethyl- [ACD/Index Name]
796059-47-7 [RN]
AC1M3R0U
AGN-PC-0KDW7S
AKOS000498817
ARONIS009541
MFCD05127636
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42828916 [DBID]
ZINC02890527 [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: 1.549
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.90
    ACD/KOC (pH 5.5): 357.48
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.90
    ACD/KOC (pH 7.4): 357.48
    Polar Surface Area: 75 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 237.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-007 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):  193.6
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  780.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.416E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.4847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0953
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8456
 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):  8.31E-005 Pa (6.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7754 E-12 cm3/molecule-sec
      Half-Life =     1.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.2
      Log Koc:  2.432 

 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 = 1.007 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+008  hours   (7.548E+006 days)
    Half-Life from Model Lake : 1.976E+009  hours   (8.235E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000135        37.9         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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