ChemSpider 2D Image | MFCD03671952 | C23H24N4O5S

MFCD03671952

  • Molecular FormulaC23H24N4O5S
  • Average mass468.526 Da
  • Monoisotopic mass468.146729 Da
  • ChemSpider ID11883176

More details:

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

1-[2-(2-Hydroxyethoxy)ethyl]-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-on [German] [ACD/IUPAC Name]
1-[2-(2-Hydroxyethoxy)ethyl]-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [ACD/IUPAC Name]
1-[2-(2-Hydroxyéthoxy)éthyl]-2-imino-10-méthyl-3-[(4-méthylphényl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [French] [ACD/IUPAC Name]
5H-Dipyrido[1,2-a:2',3'-d]pyrimidin-5-one, 1,2-dihydro-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
607384-09-8 [RN]
MFCD03671952
1-(2-(2-Hydroxyethoxy)ethyl)-2-imino-10-methyl-3-tosyl-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-one
1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-3-(4-methylphenyl)sulfonyldipyrido[3,4-c:1',2'-f]pyrimidin-5-one
1-[2-(2-HYDROXYETHOXY)ETHYL]-2-IMINO-10-METHYL-3-[(4-METHYLPHENYL)SULFONYL]-1,2-DIHYDRO-5H-DIPYRIDO[1,2-A:2,3-D]PYRIMIDIN-5-ONE
1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 347.4±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 123.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): 0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.63
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.15
    ACD/KOC (pH 7.4): 59.33
    Polar Surface Area: 132 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 331.1±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-019  (Modified Grain method)
    Subcooled liquid VP: 2.75E-016 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):  7407
       log Kow used: -2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1445 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]:  1.989E-023 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)         :   0.6007
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1860  (months      )
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8795
 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):  3.67E-014 Pa (2.75E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+007 
       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 = 322.8385 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.854 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 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    :  6141
      Log Koc:  3.788 

 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-023 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.371E+019  hours   (2.655E+018 days)
    Half-Life from Model Lake :  6.95E+020  hours   (2.896E+019 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       1.69e-006       0.687        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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