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Search term: MF = 'C_{22}H_{20}N_{4}O_{4}S'
ChemSpider 2D Image | MFCD03827650 | C22H20N4O4S

MFCD03827650

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID11882609

More details:

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

2-Imino-3-(phenylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-on [German] [ACD/IUPAC Name]
2-Imino-3-(phenylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [ACD/IUPAC Name]
2-Imino-3-(phénylsulfonyl)-1-(tétrahydro-2-furanylméthyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [French] [ACD/IUPAC Name]
3-(benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone
3-Benzenesulfonyl-2-imino-1-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-1,9,10a-triaza-anthracen-10-one
578750-41-1 [RN]
5H-Dipyrido[1,2-a:2',3'-d]pyrimidin-5-one, 1,2-dihydro-2-imino-3-(phenylsulfonyl)-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
MFCD03827650
2-imino-1-(oxolan-2-ylmethyl)-3-(phenylsulfonyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-5-one
2-Imino-3-(phenylsulfonyl)-1-((tetrahydrofuran-2-yl)methyl)-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 613.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.7±34.3 °C
    Index of Refraction: 1.729
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.27
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.30
    ACD/KOC (pH 7.4): 41.20
    Polar Surface Area: 112 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 291.0±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  3129
       log Kow used: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5306
   Biowin2 (Non-Linear Model)     :   0.1064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1937  (months      )
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2652
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9102
 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):  9.72E-010 Pa (7.29E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.6219 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.043 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  7.747E+004
      Log Koc:  4.889 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.553E+014  hours   (2.314E+013 days)
    Half-Life from Model Lake : 6.058E+015  hours   (2.524E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.17e-006       0.905        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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