ChemSpider 2D Image | N,N-Diethyl-4-(2-methyl-2-propanyl)benzenesulfonamide | C14H23NO2S

N,N-Diethyl-4-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC14H23NO2S
  • Average mass269.403 Da
  • Monoisotopic mass269.144958 Da
  • ChemSpider ID1144612

More details:






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

Benzenesulfonamide, 4-(1,1-dimethylethyl)-N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
425411-46-7 [RN]
4-tert-butyl-N,N-diethylbenzenesulfonamide
4-tert-Butyl-N,N-diethyl-benzenesulfonamide
MFCD02217587

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

BIM-0021930.P001 [DBID]
CBMicro_021981 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 358.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.7±25.9 °C
Index of Refraction: 1.513
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.15
ACD/KOC (pH 5.5): 3618.15
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 657.15
ACD/KOC (pH 7.4): 3618.15
Polar Surface Area: 46 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-006  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  7.964
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.0731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  0.00952 Pa (7.14E-005 mm Hg)
  Log Koa (Koawin est  ): 7.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  5.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.000452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1272 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7095
      Log Koc:  3.851 

 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 = 2.333 (BCF = 215.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.5  hours   (4.394 days)
    Half-Life from Model Lake :       1288  hours   (53.67 days)

 Removal In Wastewater Treatment:
    Total removal:              27.72  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.05  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.513           13.4         1000       
   Water     16.5            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.39            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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