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Search term: MF = 'C_{16}H_{18}ClN_{3}O_{4}S'
ChemSpider 2D Image | [4-Chloro-3-(4-morpholinylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)methanone | C16H18ClN3O4S

[4-Chloro-3-(4-morpholinylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)methanone

  • Molecular FormulaC16H18ClN3O4S
  • Average mass383.850 Da
  • Monoisotopic mass383.070648 Da
  • ChemSpider ID1057231

More details:

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

[4-Chlor-3-(4-morpholinylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)methanon [German] [ACD/IUPAC Name]
[4-Chloro-3-(4-morpholinylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)methanone [ACD/IUPAC Name]
[4-Chloro-3-(4-morpholinylsulfonyl)phényl](3,5-diméthyl-1H-pyrazol-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-chloro-3-(4-morpholinylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
[4-chloro-3-(morpholin-4-ylsulfonyl)phenyl](3,5-dimethyl-1H-pyrazol-1-yl)methanone
[4-Chloro-3-(morpholine-4-sulfonyl)-phenyl]-(3,5-dimethyl-pyrazol-1-yl)-methanone
4-({2-chloro-5-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}sulfonyl)morpholine
956752-94-6 [RN]

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

ZINC01070449 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 607.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.2±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.40
    ACD/KOC (pH 5.5): 655.35
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.40
    ACD/KOC (pH 7.4): 655.35
    Polar Surface Area: 90 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 262.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  1.764
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -10.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1444
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9859  (months      )
   Biowin4 (Primary Survey Model) :   2.9818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2275
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4288
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  3.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0910 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.995 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.6
      Log Koc:  2.321 

 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 = 1.363 (BCF = 23.07)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.492E+009  hours   (6.215E+007 days)
    Half-Life from Model Lake : 1.627E+010  hours   (6.78E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.000315        0.933        1000       
   Water     12.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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