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Search term: MCCXVGYSWHWHDK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)-N-(1-phenylethyl)benzenesulfonamide | C18H23NO2S

4-(2-Methyl-2-propanyl)-N-(1-phenylethyl)benzenesulfonamide

  • Molecular FormulaC18H23NO2S
  • Average mass317.446 Da
  • Monoisotopic mass317.144958 Da
  • ChemSpider ID2125421

More details:

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

4-(2-Methyl-2-propanyl)-N-(1-phenylethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-(1-phényléthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-(1-phenylethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(1-phenylethyl)- [ACD/Index Name]
313688-32-3 [RN]
4-tert-butyl-N-(1-phenylethyl)benzene-1-sulfonamide
4-tert-butyl-N-(1-phenylethyl)benzenesulfonamide
4-tert-butyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
AC1ME69N
AGN-PC-0JW53J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/40080847 [DBID]
ChemDiv3_000506 [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: 440.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.0±29.6 °C
    Index of Refraction: 1.557
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 938.99
    ACD/KOC (pH 5.5): 4671.23
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 938.96
    ACD/KOC (pH 7.4): 4671.05
    Polar Surface Area: 55 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 284.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.671
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.700E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5406
   Biowin2 (Non-Linear Model)     :   0.1942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0988
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4240
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 9.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2555 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+005
      Log Koc:  5.022 

 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 = 3.051 (BCF = 1124)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4061  hours   (169.2 days)
    Half-Life from Model Lake : 4.445E+004  hours   (1852 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.51  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       0.242           10.6         1000       
   Water     11.7            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  20.2            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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