ChemSpider 2D Image | (2E)-N-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide | C23H23N5O4

(2E)-N-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

  • Molecular FormulaC23H23N5O4
  • Average mass433.460 Da
  • Monoisotopic mass433.175018 Da
  • ChemSpider ID2202274

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
(2E)-N-(2-Furylméthyl)-2-imino-10-méthyl-5-oxo-1-(tétrahydro-2-furanylméthyl)-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, N-(2-furanylmethyl)-1,5-dihydro-2-imino-10-methyl-5-oxo-1-[(tetrahydro-2-furanyl)methyl]-, (2E)- [ACD/Index Name]

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

BAS 04995404 [DBID]
EU-0014208 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.91
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.26
Polar Surface Area: 111 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 294.4±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  4033
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4194.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -16.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.2327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1242  (months      )
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5188
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 14.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  117 
   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 = 363.8406 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.166 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.615000 E-17 cm3/molecule-sec
      Half-Life =     0.204 Days (at 7E11 mol/cm3)
      Half-Life =      4.898 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.07E+005
      Log Koc:  5.029 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.976E+015  hours   (8.232E+013 days)
    Half-Life from Model Lake : 2.155E+016  hours   (8.98E+014 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       1.01e-005       0.617        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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