ChemSpider 2D Image | (3,5-Dimethyl-1H-pyrazol-1-yl)[3-(4-morpholinylsulfonyl)phenyl]methanone | C16H19N3O4S

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

  • Molecular FormulaC16H19N3O4S
  • Average mass349.405 Da
  • Monoisotopic mass349.109619 Da
  • ChemSpider ID1252778

More details:

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

(3,5-Dimethyl-1H-pyrazol-1-yl)[3-(4-morpholinylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1H-pyrazol-1-yl)[3-(4-morpholinylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1H-pyrazol-1-yl)[3-(4-morpholinylsulfonyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3,5-dimethyl-1H-pyrazol-1-yl)[3-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
(3,5-dimethyl-1H-pyrazol-1-yl)[3-(morpholin-4-ylsulfonyl)phenyl]methanone
(3,5-Dimethyl-pyrazol-1-yl)-[3-(morpholine-4-sulfonyl)-phenyl]-methanone
112632-96-9 [RN]
3,5-dimethylpyrazolyl 3-(morpholin-4-ylsulfonyl)phenyl ketone
4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}sulfonyl)morpholine

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

MLS000064312 [DBID]
SMR000076446 [DBID]
ZINC01452038 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.96
ACD/KOC (pH 5.5): 317.61
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.96
ACD/KOC (pH 7.4): 317.61
Polar Surface Area: 90 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 253.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  10.16
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1199.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3432
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1230
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1219
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.98 

 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): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.8
      Log Koc:  2.103 

 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 = 0.867 (BCF = 7.359)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+009  hours   (4.385E+007 days)
    Half-Life from Model Lake : 1.148E+010  hours   (4.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000249        0.933        1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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