ChemSpider 2D Image | (2Z)-1-Cyclopentyl-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one | C24H24N4O3S

(2Z)-1-Cyclopentyl-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID1161237

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-Cyclopentyl-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]
(2Z)-1-Cyclopentyl-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]
(2Z)-1-Cyclopentyl-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-cyclopentyl-1,2-dihydro-2-imino-10-methyl-3-[(4-methylphenyl)sulfonyl]-, (2Z)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.0±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 123.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 31.11
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 34.01
ACD/KOC (pH 7.4): 410.18
Polar Surface Area: 102 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 314.9±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-015  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  65.34
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.016 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 :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.232E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7988
   Biowin2 (Non-Linear Model)     :   0.4770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0789  (months      )
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2996
 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):  6.17E-010 Pa (4.63E-012 mm Hg)
  Log Koa (Koawin est  ): 13.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+003 
       Octanol/air (Koa) model:  5.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.0930 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.186 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.615000 E-17 cm3/molecule-sec
      Half-Life =     0.204 Days (at 7E11 mol/cm3)
      Half-Life =      4.898 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    :  2.567E+005
      Log Koc:  5.409 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.538E+011  hours   (3.974E+010 days)
    Half-Life from Model Lake : 1.041E+013  hours   (4.336E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00514         0.741        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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