ChemSpider 2D Image | {5-[4-{[(1-Methyl-1,4-dihydro-3-pyridinyl)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl}methyl 1-methyl-1,4-dihydro-3-pyridinecarboxylate | C23H27N5O5

{5-[4-{[(1-Methyl-1,4-dihydro-3-pyridinyl)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl}methyl 1-methyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC23H27N5O5
  • Average mass453.491 Da
  • Monoisotopic mass453.201233 Da
  • ChemSpider ID2339303

More details:

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

{5-[4-{[(1-Methyl-1,4-dihydro-3-pyridinyl)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl}methyl 1-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
{5-[4-{[(1-Methyl-1,4-dihydro-3-pyridinyl)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl}methyl-1-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
1-Méthyl-1,4-dihydro-3-pyridinecarboxylate de {5-[4-{[(1-méthyl-1,4-dihydro-3-pyridinyl)carbonyl]amino}-2-oxo-1(2H)-pyrimidinyl]tétrahydro-2-furanyl}méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4-dihydro-1-methyl-, [5-[4-[[(1,4-dihydro-1-methyl-3-pyridinyl)carbonyl]amino]-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl]methyl ester [ACD/Index Name]
[5-[4-[(1-methyl4H-pyridine-3-carbonyl)amino]-2-oxo-pyrimidin-1-yl]oxo lan-2-yl]methyl 1-methyl-4H-p
130006-19-8 [RN]
2',3'-Dideoxy-N-((1,4-dihydro-1-methyl-3-pyridinyl)carbonyl)cytidine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)
Cytidine, 2',3'-dideoxy-N-((1,4-dihydro-1-methyl-3-pyridinyl)carbonyl)-, 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.76
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.78
Polar Surface Area: 104 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 333.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  140.3
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -21.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1581
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7647  (months      )
   Biowin4 (Primary Survey Model) :   3.0421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0894
 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):  1.14E-009 Pa (8.54E-012 mm Hg)
  Log Koa (Koawin est  ): 22.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  6.01E+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 = 334.2152 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.042 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.724999 E-17 cm3/molecule-sec
      Half-Life =     0.243 Days (at 7E11 mol/cm3)
      Half-Life =      5.821 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    :  3.694E+004
      Log Koc:  4.567 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.205 (BCF = 1.605)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.257E+019  hours   (3.44E+018 days)
    Half-Life from Model Lake : 9.008E+020  hours   (3.753E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.12e-011       0.678        1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr


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