ChemSpider 2D Image | 1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydro-1(2H)-pyrimidinyl}-2-(4-morpholinyl)ethanone | C20H31N3O4S

1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydro-1(2H)-pyrimidinyl}-2-(4-morpholinyl)ethanone

  • Molecular FormulaC20H31N3O4S
  • Average mass409.543 Da
  • Monoisotopic mass409.203522 Da
  • ChemSpider ID4457856

More details:

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

1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydro-1(2H)-pyrimidinyl}-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydro-1(2H)-pyrimidinyl}-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-méthylphényl)sulfonyl]tétrahydro-1(2H)-pyrimidinyl}-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-{2-Isopropyl-3-[(4-methylphenyl)sulfonyl]tetrahydropyrimidin-1(2H)-yl}-2-(morpholin-4-yl)ethanone
Ethanone, 2-(4-morpholinyl)-1-[tetrahydro-2-(1-methylethyl)-3-[(4-methylphenyl)sulfonyl]-1(2H)-pyrimidinyl]- [ACD/Index Name]
1-[2-Isopropyl-3-(toluene-4-sulfonyl)-tetrahydro-pyrimidin-1-yl]-2-morpholin-4-yl-ethanone
1-[3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-diazinan-1-yl]-2-morpholin-4-ylethanone
1-{2-(methylethyl)-3-[(4-methylphenyl)sulfonyl](1,3-diazaperhydroinyl)}-2-morpholin-4-ylethan-1-one
1-{3-[(4-methylphenyl)sulfonyl]-2-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl}-2-(morpholin-4-yl)ethanone
728001-10-3 [RN]

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

A3826/0162484 [DBID]
BAS 14135032 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 109.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 13.82
    ACD/KOC (pH 5.5): 207.91
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.05
    ACD/KOC (pH 7.4): 286.56
    Polar Surface Area: 79 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 340.1±3.0 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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  705.2
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2648
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   3.0960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2386
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9170
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.0717 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.099 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7107
      Log Koc:  3.852 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+010  hours   (1.022E+009 days)
    Half-Life from Model Lake : 2.676E+011  hours   (1.115E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000196        0.937        1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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