ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzenesulfonamide | C22H28N2O3S

4-(2-Methyl-2-propanyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzenesulfonamide

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID1039021

More details:

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

4-(2-Methyl-2-propanyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzenesulfonamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[[4-(1-pyrrolidinylcarbonyl)phenyl]methyl]- [ACD/Index Name]
4-(tert-butyl)-N-(4-(pyrrolidine-1-carbonyl)benzyl)benzenesulfonamide
4-tert-butyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]benzenesulfonamide
4-tert-butyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}benzene-1-sulfonamide
690644-11-2 [RN]

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

AQ-750/42210146 [DBID]
MLS000531608 [DBID]
SMR000136586 [DBID]
ZINC01019741 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 578.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.3±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 112.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 586.41
ACD/KOC (pH 5.5): 3334.89
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 586.35
ACD/KOC (pH 7.4): 3334.55
Polar Surface Area: 75 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 334.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  1.039
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -10.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5831
   Biowin2 (Non-Linear Model)     :   0.1531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0477  (months      )
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1950
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5556
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3609 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.416E+005
      Log Koc:  5.151 

 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 = 2.425 (BCF = 266.2)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+009  hours   (1.644E+008 days)
    Half-Life from Model Lake : 4.304E+010  hours   (1.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000757        6.87         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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