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ChemSpider 2D Image | N,N-Diethyl-5-methoxy-2,4-dimethylbenzenesulfonamide | C13H21NO3S

N,N-Diethyl-5-methoxy-2,4-dimethylbenzenesulfonamide

  • Molecular FormulaC13H21NO3S
  • Average mass271.376 Da
  • Monoisotopic mass271.124207 Da
  • ChemSpider ID1707739

More details:

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

Benzenesulfonamide, N,N-diethyl-5-methoxy-2,4-dimethyl- [ACD/Index Name]
N,N-Diethyl-5-methoxy-2,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-5-méthoxy-2,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-5-methoxy-2,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
446309-18-8 [RN]
AC1M4KR2
AGN-PC-0KEBO5
CHEMBL1386423
diethyl[(5-methoxy-2,4-dimethylphenyl)sulfonyl]amine
MLS000676569
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02985271 [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: 384.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.4±30.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 73.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.24
    ACD/KOC (pH 5.5): 1755.43
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.24
    ACD/KOC (pH 7.4): 1755.43
    Polar Surface Area: 55 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 244.5±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  32.87
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -4.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2994
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1070
 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):  0.00491 Pa (3.68E-005 mm Hg)
  Log Koa (Koawin est  ): 8.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  3.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.00301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7173 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1934
      Log Koc:  3.287 

 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 = 1.768 (BCF = 58.6)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3740  hours   (155.8 days)
    Half-Life from Model Lake : 4.094E+004  hours   (1706 days)

 Removal In Wastewater Treatment:
    Total removal:               7.94  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.33            9.98         1000       
   Water     17.6            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.648           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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