ChemSpider 2D Image | 4-Methoxy-2,5-dimethyl-N-propylbenzenesulfonamide | C12H19NO3S

4-Methoxy-2,5-dimethyl-N-propylbenzenesulfonamide

  • Molecular FormulaC12H19NO3S
  • Average mass257.349 Da
  • Monoisotopic mass257.108551 Da
  • ChemSpider ID1672867

More details:

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

4-Methoxy-2,5-dimethyl-N-propylbenzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-2,5-diméthyl-N-propylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-2,5-dimethyl-N-propylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-2,5-dimethyl-N-propyl- [ACD/Index Name]
833438-60-1 [RN]
AC1M3DXM
AGN-PC-0KDSYW
AKOS002288743
F1756-0219
MCULE-2100168929
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42911268 [DBID]
ZINC02883722 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 385.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.9±30.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 68.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.91
    ACD/KOC (pH 5.5): 667.06
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.91
    ACD/KOC (pH 7.4): 667.05
    Polar Surface Area: 64 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 229.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  59.73
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8663
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3408
   Biowin6 (MITI Non-Linear Model):   0.1384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  4.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.00397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8147 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1468
      Log Koc:  3.167 

 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 = 1.605 (BCF = 40.3)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7961  hours   (331.7 days)
    Half-Life from Model Lake : 8.698E+004  hours   (3624 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.267           9.23         1000       
   Water     17.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.392           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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