ChemSpider 2D Image | MFCD03509802 | C27H30N6O3

MFCD03509802

  • Molecular FormulaC27H30N6O3
  • Average mass486.565 Da
  • Monoisotopic mass486.237946 Da
  • ChemSpider ID12276156

More details:

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

2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide, 1,5-dihydro-2-imino-10-methyl-1-[2-(4-morpholinyl)ethyl]-5-oxo-N-(2-phenylethyl)- [ACD/Index Name]
2-Imino-10-methyl-1-[2-(4-morpholinyl)ethyl]-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
2-Imino-10-methyl-1-[2-(4-morpholinyl)ethyl]-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
2-Imino-10-méthyl-1-[2-(4-morpholinyl)éthyl]-5-oxo-N-(2-phényléthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
618383-71-4 [RN]
MFCD03509802
[2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]-N-(2-phenylethyl)carboxamide
2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
2-imino-10-methyl-1-(2-morpholin-4-ylethyl)-5-oxo-N-(2-phenylethyl)dipyrido[3,4-c:1',2'-f]pyrimidine-3-carboxamide
2-imino-10-methyl-1-(2-morpholinoethyl)-5-oxo-N-phenethyl-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
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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: 1.679
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 48.72
Polar Surface Area: 101 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 362.9±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) =  -1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-017  (Modified Grain method)
    Subcooled liquid VP: 3.07E-014 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):  875.9
       log Kow used: -1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.59 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.1426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7883
 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):  4.09E-012 Pa (3.07E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.9421 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.499 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 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    :  8.651E+005
      Log Koc:  5.937 

 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: -1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.17E+017  hours   (4.875E+015 days)
    Half-Life from Model Lake : 1.276E+018  hours   (5.319E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.39e-006       0.576        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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