ChemSpider 2D Image | MFCD03666269 | C21H18N4O3S

MFCD03666269

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID11882621

More details:

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

1-Allyl-2-imino-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-on [German] [ACD/IUPAC Name]
1-Allyl-2-imino-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [ACD/IUPAC Name]
1-Allyl-2-imino-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-2-imino-3-[(4-methylphenyl)sulfonyl]-1-(2-propen-1-yl)- [ACD/Index Name]
606957-89-5 [RN]
MFCD03666269
1-ALLYL-2-IMINO-3-[(4-METHYLPHENYL)SULFONYL]-1,2-DIHYDRO-5H-DIPYRIDO[1,2-A:2,3-D]PYRIMIDIN-5-ONE
1-Allyl-2-imino-3-tosyl-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-one
2-imino-3-(4-methylphenyl)sulfonyl-1-prop-2-enyldipyrido[1,2-e:4',3'-f]pyrimidin-5-one
2-imino-3-[(4-methylphenyl)sulfonyl]-1-(prop-2-en-1-yl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06260490 [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: 565.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.8±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 112.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.50
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.63
    ACD/KOC (pH 7.4): 141.52
    Polar Surface Area: 102 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 295.3±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.84E-011 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):  868.9
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5076 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]:  7.448E-017 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)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.6237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1719  (months      )
   Biowin4 (Primary Survey Model) :   3.3982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1972
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0475
 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):  6.45E-009 Pa (4.84E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  465 
       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 = 280.3105 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.474 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.185000 E-17 cm3/molecule-sec
      Half-Life =     0.524 Days (at 7E11 mol/cm3)
      Half-Life =     12.588 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    :  3.597E+005
      Log Koc:  5.556 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.585E+013  hours   (6.604E+011 days)
    Half-Life from Model Lake : 1.729E+014  hours   (7.204E+012 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       2.88e-005       0.854        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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