ChemSpider 2D Image | N-(4-Chlorophenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C19H15ClN4O2

N-(4-Chlorophenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID3814788

More details:

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

N-(4-Chlorophenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-1,9-diméthyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide, N-(4-chlorophenyl)-1,4-dihydro-1,9-dimethyl-4-oxo- [ACD/Index Name]
1,8-Dimethyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid (4-chloro-phenyl)-amide
864855-42-5 [RN]
MFCD05895079

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

ZINC02917379 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.703
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.45
    ACD/KOC (pH 5.5): 655.77
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.45
    ACD/KOC (pH 7.4): 655.77
    Polar Surface Area: 67 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 257.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.96E-010 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):  21.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.7600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.5626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0622
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5588
 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):  5.28E-008 Pa (3.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.8 
       Octanol/air (Koa) model:  2.1E+003 
   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 = 123.8973 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  1.353E+004
      Log Koc:  4.131 

 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 = 1.416 (BCF = 26.09)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.974E+011  hours   (2.906E+010 days)
    Half-Life from Model Lake : 7.608E+012  hours   (3.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.18e-005       1.48         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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