ChemSpider 2D Image | 4-tert-Butyl-N-(1,5-dimethyl-1H-pyrrol-2-ylmethyl)-benzenesulfonamide | C17H24N2O2S

4-tert-Butyl-N-(1,5-dimethyl-1H-pyrrol-2-ylmethyl)-benzenesulfonamide

  • Molecular FormulaC17H24N2O2S
  • Average mass320.450 Da
  • Monoisotopic mass320.155853 Da
  • ChemSpider ID585100

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

4-tert-Butyl-N-(1,5-dimethyl-1H-pyrrol-2-ylmethyl)-benzenesulfonamide
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]- [ACD/Index Name]
N-[(1,5-Dimethyl-1H-pyrrol-2-yl)methyl]-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-[(1,5-Diméthyl-1H-pyrrol-2-yl)méthyl]-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[(1,5-Dimethyl-1H-pyrrol-2-yl)methyl]-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
{[4-(tert-butyl)phenyl]sulfonyl}[(1,5-dimethylpyrrol-2-yl)methyl]amine
4-tert-butyl-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzene-1-sulfonamide
4-tert-butyl-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
4-tert-butyl-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzenesulfonamide
524039-98-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2865/0120810 [DBID]
AO-080/42479536 [DBID]
MLS000052150 [DBID]
SMR000081504 [DBID]
ZINC00033690 [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: 465.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.02
ACD/KOC (pH 5.5): 5022.25
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1038.95
ACD/KOC (pH 7.4): 5021.94
Polar Surface Area: 59 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 286.1±7.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  1.522
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.424E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4657
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.1634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1369
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7681
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4600 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.438E+004
      Log Koc:  4.975 

 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 = 2.714 (BCF = 517.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+005  hours   (5701 days)
    Half-Life from Model Lake : 1.493E+006  hours   (6.22E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          1.23         1000       
   Water     10.7            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  8.94            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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