ChemSpider 2D Image | 2,2-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide | C13H16N2O3S2

2,2-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID679786

More details:

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

2,2-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[6-(méthylsulfonyl)-1,3-benzothiazol-2-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[6-(methylsulfonyl)-2-benzothiazolyl]- [ACD/Index Name]
2,2-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
2,2-dimethyl-N-[6-(methylsulfonyl)benzothiazol-2-yl]propanamide
MFCD00861925
N-(6-Methanesulfonyl-benzothiazol-2-yl)-2,2-dimethyl-propionamide

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

BAS 03589759 [DBID]
ZINC00268346 [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: 1.616
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.20
    ACD/KOC (pH 5.5): 156.94
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.16
    ACD/KOC (pH 7.4): 156.26
    Polar Surface Area: 113 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 230.7±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  221.1
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2686.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.607E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -14.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.3871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2425  (months      )
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0033
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6706
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  2.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3835 E-12 cm3/molecule-sec
      Half-Life =     1.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4372
      Log Koc:  3.641 

 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 = 0.807 (BCF = 6.418)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.46E+012  hours   (1.859E+011 days)
    Half-Life from Model Lake : 4.866E+013  hours   (2.027E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.06e-007       47.7         1000       
   Water     24              1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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