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Search term: MF = 'C_{20}H_{26}N_{4}O_{3}'
ChemSpider 2D Image | N,N-Diethyl-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide | C20H26N4O3

N,N-Diethyl-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC20H26N4O3
  • Average mass370.445 Da
  • Monoisotopic mass370.200500 Da
  • ChemSpider ID4090763

More details:

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

N,N-Diethyl-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
N,N-Diéthyl-1-(3-méthoxypropyl)-9-méthyl-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,N-diethyl-1,4-dihydro-1-(3-methoxypropyl)-9-methyl-4-oxo- [ACD/Index Name]
1-(3-Methoxy-propyl)-8-methyl-4-oxo-1,4-dihydro-1,4a,9-triaza-cyclopenta[b]naphthalene-2-carboxylic acid diethylamide
900881-19-8 [RN]
MFCD06779695
N,N-diethyl-6-(3-methoxypropyl)-10-methyl-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

ZINC05306692 [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: 581.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.29
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.01
    ACD/KOC (pH 5.5): 167.94
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.01
    ACD/KOC (pH 7.4): 167.94
    Polar Surface Area: 67 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 303.6±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-009 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):  358.8
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.673E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -10.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4389
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0086  (months      )
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1142
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 12.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  0.336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9643 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3778
      Log Koc:  3.577 

 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 = 0.304 (BCF = 2.012)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.157E+009  hours   (1.315E+008 days)
    Half-Life from Model Lake : 3.443E+010  hours   (1.435E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000925        0.986        1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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