ChemSpider 2D Image | 1-({1-[(4-Methoxy-3-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl}sulfonyl)azepane | C19H27N3O5S2

1-({1-[(4-Methoxy-3-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl}sulfonyl)azepane

  • Molecular FormulaC19H27N3O5S2
  • Average mass441.565 Da
  • Monoisotopic mass441.139221 Da
  • ChemSpider ID13158389

More details:

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

1-({1-[(4-Methoxy-3-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl}sulfonyl)azepan [German] [ACD/IUPAC Name]
1-({1-[(4-Methoxy-3-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl}sulfonyl)azepane [ACD/IUPAC Name]
1-({1-[(4-Méthoxy-3-méthylphényl)sulfonyl]-3,5-diméthyl-1H-pyrazol-4-yl}sulfonyl)azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[[1-[(4-methoxy-3-methylphenyl)sulfonyl]-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.97
ACD/KOC (pH 5.5): 1908.92
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.97
ACD/KOC (pH 7.4): 1908.92
Polar Surface Area: 115 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 322.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.644
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.622E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.6722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1385
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1872
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 15.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  1.39E+003 
   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 =  69.8937 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 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    :  1.581E+004
      Log Koc:  4.199 

 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 = 2.381 (BCF = 240.7)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+010  hours   (1.187E+009 days)
    Half-Life from Model Lake : 3.107E+011  hours   (1.295E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00141         3.67         1000       
   Water     8.56            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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