ChemSpider 2D Image | Icotidine | C21H25N5O2

Icotidine

  • Molecular FormulaC21H25N5O2
  • Average mass379.456 Da
  • Monoisotopic mass379.200836 Da
  • ChemSpider ID65090

More details:

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

2-{[4-(3-Methoxy-2-pyridinyl)butyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[4-(3-Methoxy-2-pyridinyl)butyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-{[4-(3-Méthoxy-2-pyridinyl)butyl]amino}-5-[(6-méthyl-3-pyridinyl)méthyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{[4-(3-methoxypyridin-2-yl)butyl]amino}-5-[(6-methylpyridin-3-yl)methyl]pyrimidin-4-ol
25Y9G9575K
4(1H)-Pyrimidinone, 2-[[4-(3-methoxy-2-pyridinyl)butyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]- [ACD/Index Name]
71351-79-6 [RN]
Icotidine
2-((4-(3-Methoxy-2-pyridyl)butyl)amino)-5-((6-methyl-3-pyridyl)methyl)-4(1H)-pyrimidinone
2-((4-(3-Methoxypyridin-2-yl)butyl)amino)-5-((6-methylpyridin-3-yl)methyl)pyrimidin-4(3H)-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 565.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 44.10
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.44
ACD/KOC (pH 7.4): 411.18
Polar Surface Area: 89 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 310.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-015  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  65.45
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.126E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -19.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7638
   Biowin2 (Non-Linear Model)     :   0.7340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4653
 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):  6.99E-010 Pa (5.24E-012 mm Hg)
  Log Koa (Koawin est  ): 23.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+003 
       Octanol/air (Koa) model:  7.18E+010 
   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 = 109.4557 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.137E+006
      Log Koc:  6.056 

 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 = 2.092 (BCF = 123.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+018  hours   (1.331E+017 days)
    Half-Life from Model Lake : 3.485E+019  hours   (1.452E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.13e-010       2.14         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

Click to predict properties on the Chemicalize site


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