ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C24H27N5O2

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

  • Molecular FormulaC24H27N5O2
  • Average mass417.504 Da
  • Monoisotopic mass417.216461 Da
  • ChemSpider ID3657230

More details:

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

N-[4-(Diethylamino)-2-methylphenyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-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-[4-(diethylamino)-2-methylphenyl]-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-diethylamino-2-methyl-phenyl)-amide
864855-78-7 [RN]
E201-0364
N-(4-(diethylamino)-2-methylphenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
N-[4-(diethylamino)-2-methylphenyl]-6,10-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

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

NCGC00121131-01 [DBID]
ZINC02917437 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 12.93
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 42.39
ACD/KOC (pH 7.4): 417.68
Polar Surface Area: 70 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 336.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  1.659
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.6936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8384  (months      )
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1682
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6149
 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):  1.04E-009 Pa (7.77E-012 mm Hg)
  Log Koa (Koawin est  ): 17.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+003 
       Octanol/air (Koa) model:  5.21E+004 
   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 = 338.1150 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.777 Min
   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    :  7.005E+004
      Log Koc:  4.845 

 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 = 2.147 (BCF = 140.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+012  hours   (8.624E+010 days)
    Half-Life from Model Lake : 2.258E+013  hours   (9.408E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000597        0.663        1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.29            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement