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Search term: MF = 'C_{21}H_{30}N_{4}O_{5}S_{2}'
ChemSpider 2D Image | 4-[(3-{[3,5-Dimethyl-4-(1-piperidinylsulfonyl)-1H-pyrazol-1-yl]methyl}phenyl)sulfonyl]morpholine | C21H30N4O5S2

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

  • Molecular FormulaC21H30N4O5S2
  • Average mass482.617 Da
  • Monoisotopic mass482.165771 Da
  • ChemSpider ID11123264

More details:

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

4-[(3-{[3,5-Dimethyl-4-(1-piperidinylsulfonyl)-1H-pyrazol-1-yl]methyl}phenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
4-[(3-{[3,5-Dimethyl-4-(1-piperidinylsulfonyl)-1H-pyrazol-1-yl]methyl}phenyl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(3-{[3,5-Diméthyl-4-(1-pipéridinylsulfonyl)-1H-pyrazol-1-yl]méthyl}phényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[3-[[3,5-dimethyl-4-(1-piperidinylsulfonyl)-1H-pyrazol-1-yl]methyl]phenyl]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: 690.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.5±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.06
ACD/KOC (pH 5.5): 349.14
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.06
ACD/KOC (pH 7.4): 349.14
Polar Surface Area: 119 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 338.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  6.897
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2798
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9743  (months      )
   Biowin4 (Primary Survey Model) :   3.0046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4845
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6339
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  238 
   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 = 138.6681 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  1.527E+004
      Log Koc:  4.184 

 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 = 1.218 (BCF = 16.53)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+011  hours   (6.862E+009 days)
    Half-Life from Model Lake : 1.797E+012  hours   (7.486E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.00555         1.85         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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