ChemSpider 2D Image | N-Cyclohexyl-8-methyl-5-oxo-2-[(tetrahydro-2-furanylmethyl)amino]-5H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide | C24H29N5O3

N-Cyclohexyl-8-methyl-5-oxo-2-[(tetrahydro-2-furanylmethyl)amino]-5H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

  • Molecular FormulaC24H29N5O3
  • Average mass435.519 Da
  • Monoisotopic mass435.227051 Da
  • ChemSpider ID2413792

More details:

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

5H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide, N-cyclohexyl-8-methyl-5-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]- [ACD/Index Name]
N-Cyclohexyl-8-methyl-5-oxo-2-[(tetrahydro-2-furanylmethyl)amino]-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-8-methyl-5-oxo-2-[(tetrahydro-2-furanylmethyl)amino]-5H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-Cyclohexyl-8-méthyl-5-oxo-2-[(tétrahydro-2-furanylméthyl)amino]-5H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
N-cyclohexyl{8-methyl-5-oxo-2-[(oxolan-2-ylmethyl)amino](6-hydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl)}carboxamide

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

BAS 12490267 [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: 1.710
Molar Refractivity: 119.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.17
ACD/KOC (pH 5.5): 873.08
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.18
ACD/KOC (pH 7.4): 873.09
Polar Surface Area: 96 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 305.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.974
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6099.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.793E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -18.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2248
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7705  (months      )
   Biowin4 (Primary Survey Model) :   3.4934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2607
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4445
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 22.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  3.12E+009 
   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 = 174.9581 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  1870
      Log Koc:  3.272 

 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 = 1.977 (BCF = 94.84)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+017  hours   (8.763E+015 days)
    Half-Life from Model Lake : 2.294E+018  hours   (9.559E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2.74e-008       1.15         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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