ChemSpider 2D Image | 4-Methoxy-N,N-dimethylbenzenesulfonamide | C9H13NO3S

4-Methoxy-N,N-dimethylbenzenesulfonamide

  • Molecular FormulaC9H13NO3S
  • Average mass215.269 Da
  • Monoisotopic mass215.061615 Da
  • ChemSpider ID582004

More details:

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

4-Methoxy-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
4-Methoxy-N,N-dimethyl-benzenesulfonamide
4-Méthoxy-N,N-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N,N-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N,N-dimethyl- [ACD/Index Name]
[(4-methoxyphenyl)sulfonyl]dimethylamine
4-methoxy-N,N-dimethylbenzene-1-sulfonamide
59907-37-8 [RN]
AC1LDKVZ
AG-690/11633950
More...

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

BAS 02176819 [DBID]
TimTec1_003016 [DBID]
ZINC00029190 [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: 324.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.8±28.4 °C
    Index of Refraction: 1.528
    Molar Refractivity: 55.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.77
    ACD/KOC (pH 5.5): 122.09
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.77
    ACD/KOC (pH 7.4): 122.09
    Polar Surface Area: 55 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 179.0±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  3965
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1435.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3011
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3937
 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):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 6.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  6.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  5.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9567 E-12 cm3/molecule-sec
      Half-Life =     1.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.6
      Log Koc:  2.278 

 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 = 0.169 (BCF = 1.475)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7160  hours   (298.3 days)
    Half-Life from Model Lake : 7.823E+004  hours   (3260 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.863           32.3         1000       
   Water     43              900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 801 hr

    Click to predict properties on the Chemicalize site


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