ChemSpider 2D Image | 4-Methyl-N,N-di(2-propyn-1-yl)benzenesulfonamide | C13H13NO2S

4-Methyl-N,N-di(2-propyn-1-yl)benzenesulfonamide

  • Molecular FormulaC13H13NO2S
  • Average mass247.313 Da
  • Monoisotopic mass247.066696 Da
  • ChemSpider ID291548

More details:

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

18773-54-1 [RN]
4-Methyl-N,N-di(2-propin-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N,N-di(2-propyn-1-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N,N-di(2-propyn-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N,N-di(prop-2-yn-1-yl)benzenesulfonamide
Benzenesulfonamide, 4-methyl-N,N-di-2-propyn-1-yl- [ACD/Index Name]
4-methyl-N,N-bis(prop-2-yn-1-yl)benzene-1-sulfonamide
4-methyl-N,N-bis(prop-2-yn-1-yl)benzenesulfonamide
4-methyl-N,N-bis(prop-2-ynyl)benzenesulfonamide
4-methyl-n,n-di(prop-2-yn-1-yl)benzenesulfonamide(wxc02784)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC310275 [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: 368.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 176.9±30.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 67.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.12
    ACD/KOC (pH 5.5): 506.28
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.12
    ACD/KOC (pH 7.4): 506.28
    Polar Surface Area: 46 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 204.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.57E-005 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):  464.8
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.366E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6845
   Biowin2 (Non-Linear Model)     :   0.5185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1495
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1346
 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):  0.00609 Pa (4.57E-005 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000492 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5967 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.938 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5478
      Log Koc:  3.739 

 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 = 0.852 (BCF = 7.116)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8607  hours   (358.6 days)
    Half-Life from Model Lake : 9.402E+004  hours   (3918 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           7.86         1000       
   Water     28.3            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 928 hr

    Click to predict properties on the Chemicalize site


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