ChemSpider 2D Image | 2-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-{(E)-[(1,3-benzodioxol-5-ylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one | C25H20N4O5

2-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-{(E)-[(1,3-benzodioxol-5-ylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC25H20N4O5
  • Average mass456.450 Da
  • Monoisotopic mass456.143372 Da
  • ChemSpider ID3315440

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-{(E)-[(1,3-benzodioxol-5-ylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylmethyl)amino]-3-{(E)-[(1,3-benzodioxol-5-ylmethyl)imino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylméthyl)amino]-3-{(E)-[(1,3-benzodioxol-5-ylméthyl)imino]méthyl}-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-[(1,3-benzodioxol-5-ylmethyl)amino]-3-[(E)-[(1,3-benzodioxol-5-ylmethyl)imino]methyl]- [ACD/Index Name]
(E)-2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-3-(((benzo[d][1,3]dioxol-5-ylmethyl)imino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-[(1E)-{[(2H-1,3-benzodioxol-5-yl)methyl]imino}methyl]-4H-pyrido[1,2-a]pyrimidin-4-one
3-((1E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-azaprop-1-enyl)-2-[(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)amino]-5-hydropyridino[1,2-a]pyrimidin-4-one
879862-00-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.4±34.3 °C
Index of Refraction: 1.712
Molar Refractivity: 122.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.58
ACD/KOC (pH 5.5): 414.76
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.40
ACD/KOC (pH 7.4): 437.96
Polar Surface Area: 94 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 311.7±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  168.9
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -14.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4633
   Biowin2 (Non-Linear Model)     :   0.1157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9011
 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):  1.28E-009 Pa (9.59E-012 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  2.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 501.8046 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.347 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.549999 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.192 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    :  9302
      Log Koc:  3.969 

 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 = 0.116 (BCF = 1.305)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+013  hours   (1.599E+012 days)
    Half-Life from Model Lake : 4.186E+014  hours   (1.744E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.13e-005       0.415        1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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