ChemSpider 2D Image | 3,4-Dimethyl-N,N-dipropylbenzenesulfonamide | C14H23NO2S

3,4-Dimethyl-N,N-dipropylbenzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID771511

More details:

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

3,4-Dimethyl-N,N-dipropylbenzenesulfonamide [ACD/IUPAC Name]
3,4-Diméthyl-N,N-dipropylbenzènesulfonamide [French] [ACD/IUPAC Name]
3,4-Dimethyl-N,N-dipropylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3,4-dimethyl-N,N-dipropyl- [ACD/Index Name]
[(3,4-dimethylphenyl)sulfonyl]dipropylamine
428485-24-9 [RN]
AC1LH7YE
AGN-PC-0JXJA9
AKOS002288710
MCULE-9515619984
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41329425 [DBID]
ZINC00454481 [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: 383.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.8±30.7 °C
    Index of Refraction: 1.515
    Molar Refractivity: 76.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1115.41
    ACD/KOC (pH 5.5): 5283.88
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1115.41
    ACD/KOC (pH 7.4): 5283.88
    Polar Surface Area: 46 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 253.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  5.732
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -3.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7286
   Biowin2 (Non-Linear Model)     :   0.5835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 7.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.000803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6063 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9056
      Log Koc:  3.957 

 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 = 2.462 (BCF = 289.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.5  hours   (5.27 days)
    Half-Life from Model Lake :       1517  hours   (63.22 days)

 Removal In Wastewater Treatment:
    Total removal:              35.55  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.91  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           10           1000       
   Water     16.2            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  4.94            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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