ChemSpider 2D Image | (2E)-N-Cyclohexyl-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide | C21H25N5O3

(2E)-N-Cyclohexyl-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID2403505

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Cyclohexyl-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-2-imino-1-(2-méthoxyéthyl)-5-oxo-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-cyclohexyl-1,5-dihydro-2-imino-1-(2-methoxyethyl)-5-oxo-, (2E)- [ACD/Index Name]

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

BAS 04996054 [DBID]
EU-0014301 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 37.77
Polar Surface Area: 98 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 284.4±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) =  -2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.68E-011 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):  9372
       log Kow used: -2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -14.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.3422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2082  (months      )
   Biowin4 (Primary Survey Model) :   3.6783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5127
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 12.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  0.562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.6717 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.887 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 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    :  3732
      Log Koc:  3.572 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+013  hours   (5.337E+011 days)
    Half-Life from Model Lake : 1.397E+014  hours   (5.822E+012 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       0.000106        0.956        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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