ChemSpider 2D Image | 4-[(3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazol-4-yl)sulfonyl]morpholine | C19H27N3O5S2

4-[(3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazol-4-yl)sulfonyl]morpholine

  • Molecular FormulaC19H27N3O5S2
  • Average mass441.565 Da
  • Monoisotopic mass441.139221 Da
  • ChemSpider ID20429321

More details:

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

4-[(3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazol-4-yl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
4-[(3,5-Dimethyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1H-pyrazol-4-yl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(3,5-Diméthyl-1-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}-1H-pyrazol-4-yl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl]- [ACD/Index Name]
4-({1-[(4-tert-butylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl}sulfonyl)morpholine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 113.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.29
ACD/KOC (pH 5.5): 670.01
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.29
ACD/KOC (pH 7.4): 670.01
Polar Surface Area: 115 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 327.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.84E-010 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):  4.232
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -12.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8529  (months      )
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3365
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5994
 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):  5.12E-008 Pa (3.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.6 
       Octanol/air (Koa) model:  769 
   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 = 112.5113 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 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    :  2829
      Log Koc:  3.452 

 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 = 1.644 (BCF = 44.07)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+011  hours   (5.996E+009 days)
    Half-Life from Model Lake :  1.57E+012  hours   (6.541E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000165        2.28         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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