ChemSpider 2D Image | 2,2-Dimethyl-N-(phenylsulfonyl)propanamide | C11H15NO3S

2,2-Dimethyl-N-(phenylsulfonyl)propanamide

  • Molecular FormulaC11H15NO3S
  • Average mass241.307 Da
  • Monoisotopic mass241.077271 Da
  • ChemSpider ID615229

More details:

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

2,2-Dimethyl-N-(phenylsulfonyl)propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-(phenylsulfonyl)propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-(phénylsulfonyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-(phenylsulfonyl)- [ACD/Index Name]
189076-94-6 [RN]
N-(benzenesulfonyl)-2,2-dimethylpropanamide
N-(phenylsulfonyl)pivalamide
Propanamide,2,2-dimethyl-N-(phenylsulfonyl)-

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

IFLab1_004273 [DBID]
ZINC00090954 [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: 1.527
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 121.57
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.39
Polar Surface Area: 72 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 203.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 4.4E-006 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):  980.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  366.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -6.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.4153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  0.000587 Pa (4.4E-006 mm Hg)
  Log Koa (Koawin est  ): 8.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00511 
       Octanol/air (Koa) model:  8.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.00697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5081 E-12 cm3/molecule-sec
      Half-Life =     1.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573
      Log Koc:  2.758 

 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 = 0.590 (BCF = 3.887)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.842E+005  hours   (1.184E+004 days)
    Half-Life from Model Lake : 3.101E+006  hours   (1.292E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0414          34.2         1000       
   Water     29.7            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement