ChemSpider 2D Image | MFCD03528972 | C24H25N5O2

MFCD03528972

  • Molecular FormulaC24H25N5O2
  • Average mass415.488 Da
  • Monoisotopic mass415.200836 Da
  • ChemSpider ID11883264

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-(1-methylethyl)-5-oxo-N-(2-phenylethyl)- [ACD/Index Name]
2-Imino-1-isopropyl-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]
2-Imino-1-isopropyl-10-methyl-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
2-Imino-1-isopropyl-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]
607385-41-1 [RN]
MFCD03528972
[2-imino-10-methyl-1-(methylethyl)-5-oxo(1,6-dihydropyridino[2,3-d]pyridino[1,2-a]pyrimidin-3-yl)]-N-(2-phenylethyl)carboxamide
2-imino-10-methyl-5-oxo-N-(2-phenylethyl)-1-(propan-2-yl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
2-imino-10-methyl-5-oxo-N-(2-phenylethyl)-1-propan-2-yldipyrido[3,4-c:1',2'-f]pyrimidine-3-carboxamide
2-IMINO-1-ISOPROPYL-10-METHYL-5-OXO-N-(2-PHENYLETHYL)-1,5-DIHYDRO-2H-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: 1.662
Molar Refractivity: 120.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.78
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 9.72
ACD/KOC (pH 7.4): 160.43
Polar Surface Area: 89 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 324.3±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-015  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  106.3
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5128 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]:  2.854E-017 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)         :   1.1528
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1197  (months      )
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2606
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3531
 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):  5.16E-010 Pa (3.87E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E+003 
       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 = 251.1316 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   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    :  1.471E+006
      Log Koc:  6.168 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.181E+013  hours   (1.742E+012 days)
    Half-Life from Model Lake : 4.561E+014  hours   (1.9E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000153        0.85         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


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