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Search term: MF = 'C_{22}H_{20}N_{4}O_{4}S'
ChemSpider 2D Image | (E)-3-(2-Morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-(toluene-4-sulfonyl)-acrylonitrile | C22H20N4O4S

(E)-3-(2-Morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-(toluene-4-sulfonyl)-acrylonitrile

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID1426272

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(4-Methylphenyl)sulfonyl]-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[(4-Methylphenyl)sulfonyl]-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile [ACD/IUPAC Name]
(2E)-2-[(4-Méthylphényl)sulfonyl]-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-[(4-Methylphenyl)sulfonyl]-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile
(E)-3-(2-Morpholin-4-yl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2-(toluene-4-sulfonyl)-acrylonitrile
2-Propenenitrile, 2-[(4-methylphenyl)sulfonyl]-3-[2-(4-morpholinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-(4-methylbenzenesulfonyl)-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
(2E)-2-[(4-methylbenzene)sulfonyl]-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
(2E)-2-[(4-methylphenyl)sulfonyl]-3-(2-morpholin-4-yl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl))prop-2-enenitrile
(2E)-2-[(4-methylphenyl)sulfonyl]-3-[2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000556942 [DBID]
SMR000148059 [DBID]
ZINC02197702 [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: 572.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.9±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.85
    ACD/KOC (pH 5.5): 123.20
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.85
    ACD/KOC (pH 7.4): 123.20
    Polar Surface Area: 111 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 318.7±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-015  (Modified Grain method)
    Subcooled liquid VP: 4.36E-012 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):  367.9
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1228e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -16.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5589
   Biowin2 (Non-Linear Model)     :   0.2831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7597  (months      )
   Biowin4 (Primary Survey Model) :   2.9920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2873
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6651
 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):  5.81E-010 Pa (4.36E-012 mm Hg)
  Log Koa (Koawin est  ): 17.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+003 
       Octanol/air (Koa) model:  3.21E+004 
   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 = 238.9889 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.850500 E-17 cm3/molecule-sec
      Half-Life =     1.347 Days (at 7E11 mol/cm3)
      Half-Life =     32.339 Hrs
   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    :  1.379E+004
      Log Koc:  4.140 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+015  hours   (8.609E+013 days)
    Half-Life from Model Lake : 2.254E+016  hours   (9.392E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.74e-006       1.04         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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