ChemSpider 2D Image | 4-pyrimidinol, 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]- | C21H27N5O2S

4-pyrimidinol, 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]-

  • Molecular FormulaC21H27N5O2S
  • Average mass413.536 Da
  • Monoisotopic mass413.188538 Da
  • ChemSpider ID3577726

More details:






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

2-((2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-4(1H)-pyrimidinone
2-({2-[({5-[(Dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}amino)-5-[(6-methyl-3-pyridinyl)methyl]-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-({2-[({5-[(Dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}amino)-5-[(6-methyl-3-pyridinyl)methyl]-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-({2-[({5-[(Diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}amino)-5-[(6-méthyl-3-pyridinyl)méthyl]-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-5-[(6-methylpyridin-3-yl)methyl]pyrimidin-4-ol
4(1H)-Pyrimidinone, 2-((2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-
4(3H)-Pyrimidinone, 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]- [ACD/Index Name]
4-pyrimidinol, 2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]-
83903-06-4 [RN]
2-[2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethylamino]-5-(6-methyl-pyridin-3-ylmethyl)-1H-pyrimidin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 117.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 26.38
Polar Surface Area: 108 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 330.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  148.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.418E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -21.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5103
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4885
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3316
 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):  2.27E-010 Pa (1.7E-012 mm Hg)
  Log Koa (Koawin est  ): 24.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  3.58E+011 
   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 = 317.4485 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.259 Min
   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
   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    :  3.209E+006
      Log Koc:  6.506 

 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 = 1.580 (BCF = 38.04)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.782E+019  hours   (3.242E+018 days)
    Half-Life from Model Lake : 8.489E+020  hours   (3.537E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       3.61e-011       0.782        1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr




                    

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