ChemSpider 2D Image | N-(1-Hydroxy-2-methyl-2-propanyl)-4-methoxy-3-{methyl[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide | C19H26N2O6S2

N-(1-Hydroxy-2-methyl-2-propanyl)-4-methoxy-3-{methyl[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide

  • Molecular FormulaC19H26N2O6S2
  • Average mass442.549 Da
  • Monoisotopic mass442.123230 Da
  • ChemSpider ID2232045

More details:

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

Benzenesulfonamide, N-(2-hydroxy-1,1-dimethylethyl)-4-methoxy-3-[methyl[(4-methylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-4-methoxy-3-{methyl[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide [ACD/IUPAC Name]
N-(1-Hydroxy-2-méthyl-2-propanyl)-4-méthoxy-3-{méthyl[(4-méthylphényl)sulfonyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
N-(1-Hydroxy-2-methyl-2-propanyl)-4-methoxy-3-{methyl[(4-methylphenyl)sulfonyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
3-(N,4-dimethylphenylsulfonamido)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxybenzenesulfonamide
708293-83-8 [RN]
N-(1-HYDROXY-2-METHYLPROPAN-2-YL)-4-METHOXY-3-(N-METHYL4-METHYLBENZENESULFONAMIDO)BENZENE-1-SULFONAMIDE
N-(1-HYDROXY-2-METHYLPROPAN-2-YL)-4-METHOXY-3-(N-METHYL4-METHYLBENZENESULFONAMIDO)BENZENESULFONAMIDE
N-(2-hydroxy-1,1-dimethylethyl)-4-methoxy-3-{methyl[(4-methylphenyl)sulfonyl]amino}benzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.2±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.78
ACD/KOC (pH 5.5): 511.96
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.77
ACD/KOC (pH 7.4): 511.85
Polar Surface Area: 130 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 335.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-016  (Modified Grain method)
    Subcooled liquid VP: 2.41E-013 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):  11.07
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.2582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0304
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  3.21E-011 Pa (2.41E-013 mm Hg)
  Log Koa (Koawin est  ): 15.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+004 
       Octanol/air (Koa) model:  465 
   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 =  10.2191 E-12 cm3/molecule-sec
      Half-Life =     1.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.560 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    :  533.1
      Log Koc:  2.727 

 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 = 0.612 (BCF = 4.094)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.927E+012  hours   (1.22E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.103           25.1         1000       
   Water     15              1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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