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Search term: MMFBWAYVOBIYEV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | CHEMBRDG-BB 5648862 | C15H13N3O3

CHEMBRDG-BB 5648862

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID593043

More details:

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

2-((Furan-2-ylmethyl)amino)-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
2-[(2-Furylmethyl)amino]-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-[(2-Furylmethyl)amino]-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde [ACD/IUPAC Name]
2-[(2-Furylméthyl)amino]-7-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldéhyde [French] [ACD/IUPAC Name]
2-[(furan-2-ylmethyl)amino]-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
2-{[(Furan-2-yl)methyl]amino}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
314746-80-0 [RN]
4H-Pyrido[1,2-a]pyrimidine-3-carboxaldehyde, 2-[(2-furanylmethyl)amino]-7-methyl-4-oxo- [ACD/Index Name]
CHEMBRDG-BB 5648862
MFCD01108014 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00045589 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 534.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.8±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.75
    ACD/KOC (pH 5.5): 51.93
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.75
    ACD/KOC (pH 7.4): 51.94
    Polar Surface Area: 75 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 209.0±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-007 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):  2855
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4368e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2613
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4286
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  2.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.1966 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2062
      Log Koc:  3.314 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.009E+010  hours   (2.504E+009 days)
    Half-Life from Model Lake : 6.555E+011  hours   (2.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.96e-007       0.655        1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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