ChemSpider 2D Image | N,N-Diethyl-4-propoxybenzenesulfonamide | C13H21NO3S

N,N-Diethyl-4-propoxybenzenesulfonamide

  • Molecular FormulaC13H21NO3S
  • Average mass271.376 Da
  • Monoisotopic mass271.124207 Da
  • ChemSpider ID7555381

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

Benzenesulfonamide, N,N-diethyl-4-propoxy- [ACD/Index Name]
N,N-Diethyl-4-propoxybenzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-4-propoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-propoxybenzolsulfonamid [German] [ACD/IUPAC Name]
500015-59-8 [RN]
AC1PNZ7V
AGN-PC-0MPGF4
AKOS001287483
AP-263/40917874
diethyl[(4-propoxyphenyl)sulfonyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08132558 [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: 380.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 183.9±28.4 °C
    Index of Refraction: 1.513
    Molar Refractivity: 73.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.78
    ACD/KOC (pH 5.5): 1285.28
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.78
    ACD/KOC (pH 7.4): 1285.28
    Polar Surface Area: 55 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 245.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-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):  41
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -4.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7503
   Biowin2 (Non-Linear Model)     :   0.8027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3318
   Biowin6 (MITI Non-Linear Model):   0.1507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4976
 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  ): 7.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  1.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7485 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.919 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    :  2407
      Log Koc:  3.382 

 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 = 1.681 (BCF = 48.02)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2581  hours   (107.5 days)
    Half-Life from Model Lake : 2.829E+004  hours   (1179 days)

 Removal In Wastewater Treatment:
    Total removal:               6.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           7.84         1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.517           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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