ChemSpider 2D Image | MFCD03510497 | C25H27N5O4

MFCD03510497

  • Molecular FormulaC25H27N5O4
  • Average mass461.513 Da
  • Monoisotopic mass461.206299 Da
  • ChemSpider ID12276157

More details:

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

1-[2-(2-Hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
1-[2-(2-Hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
1-[2-(2-Hydroxyéthoxy)éthyl]-2-imino-10-méthyl-5-oxo-N-(2-phényléthyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide, 1,5-dihydro-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-N-(2-phenylethyl)- [ACD/Index Name]
618383-72-5 [RN]
MFCD03510497
{1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)}-N-(2-phenylethyl)carboxamide
1-(2-(2-Hydroxyethoxy)ethyl)-2-imino-10-methyl-5-oxo-N-phenethyl-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-N-(2-phenylethyl)dipyrido[3,4-c:1',2'-f]pyrimidine-3-carboxamide

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: 1.657
Molar Refractivity: 127.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.39
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 53.38
Polar Surface Area: 118 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 345.8±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) =  -2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-021  (Modified Grain method)
    Subcooled liquid VP: 1.71E-017 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):  3792
       log Kow used: -2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1167.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-024 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)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.8701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.6488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0486
 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):  2.28E-015 Pa (1.71E-017 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+009 
       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 = 281.3332 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.374 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    :  1.775E+004
      Log Koc:  4.249 

 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: -2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-024 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.795E+020  hours   (3.665E+019 days)
    Half-Life from Model Lake : 9.595E+021  hours   (3.998E+020 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       2.19e-006       0.773        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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