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ChemSpider 2D Image | N-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-methyl-5-(2-methyl-2-propanyl)benzenesulfonamide | C23H32N2O5S2

N-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-methyl-5-(2-methyl-2-propanyl)benzenesulfonamide

  • Molecular FormulaC23H32N2O5S2
  • Average mass480.641 Da
  • Monoisotopic mass480.175262 Da
  • ChemSpider ID3433468

More details:






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

Benzenesulfonamide, 5-(1,1-dimethylethyl)-N-[4-methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-methyl- [ACD/Index Name]
N-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-methyl-5-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-[4-Méthoxy-3-(1-pipéridinylsulfonyl)phényl]-2-méthyl-5-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]-2-methyl-5-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-TERT-BUTYL-N-[4-METHOXY-3-(PIPERIDINE-1-SULFONYL)PHENYL]-2-METHYLBENZENE-1-SULFONAMIDE
5-TERT-BUTYL-N-[4-METHOXY-3-(PIPERIDINE-1-SULFONYL)PHENYL]-2-METHYLBENZENESULFONAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.1±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2718.36
ACD/KOC (pH 5.5): 9995.64
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2616.84
ACD/KOC (pH 7.4): 9622.35
Polar Surface Area: 110 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 380.9±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-011 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):  0.01618
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5214
   Biowin2 (Non-Linear Model)     :   0.0621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7919  (months      )
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2639
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1828
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2692 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+005
      Log Koc:  5.055 

 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 = 3.601 (BCF = 3986)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.389E+007  hours   (3.496E+006 days)
    Half-Life from Model Lake : 9.152E+008  hours   (3.813E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0687          7.08         1000       
   Water     4.51            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  45.8            1.3e+004     0          
     Persistence Time: 3.4e+003 hr




                    

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