ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C21H20N4O2

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

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID3657196

More details:

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

N-(2,4-Dimethylphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-1,9-diméthyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide, N-(2,4-dimethylphenyl)-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 (2,4-dimethyl-phenyl)-amide
864855-62-9 [RN]

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

ZINC02917413 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.06
ACD/KOC (pH 5.5): 556.45
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.07
ACD/KOC (pH 7.4): 556.57
Polar Surface Area: 67 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 278.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  12.43
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1056
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1446  (months      )
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8046
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  317 
   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 = 160.6411 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.09E+004
      Log Koc:  4.037 

 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 = 1.675 (BCF = 47.34)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+010  hours   (2.031E+009 days)
    Half-Life from Model Lake : 5.318E+011  hours   (2.216E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00136         1.22         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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