ChemSpider 2D Image | 5759 | C21H27N5O2S

5759

  • Molecular FormulaC21H27N5O2S
  • Average mass413.536 Da
  • Monoisotopic mass413.188538 Da
  • ChemSpider ID46776

More details:






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

2-{[2-({[5-(2-Amino-2-propanyl)-2-furyl]methyl}sulfanyl)ethyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[2-({[5-(2-Amino-2-propanyl)-2-furyl]methyl}sulfanyl)ethyl]amino}-5-[(6-methyl-3-pyridinyl)methyl]-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-{[2-({[5-(2-Amino-2-propanyl)-2-furyl]méthyl}sulfanyl)éthyl]amino}-5-[(6-méthyl-3-pyridinyl)méthyl]-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[[2-[[[5-(1-amino-1-methylethyl)-2-furanyl]methyl]thio]ethyl]amino]-5-[(6-methyl-3-pyridinyl)methyl]- [ACD/Index Name]
5759
lupitidine
WF028DWK9N
Lupitidinum [Latin]
UNII:WF028DWK9N
UNII-WF028DWK9N

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: 1.640
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.45
Polar Surface Area: 131 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 321.6±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  101.7
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.992E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -21.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6855
   Biowin2 (Non-Linear Model)     :   0.2193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2471
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4064
 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):  1.4E-010 Pa (1.05E-012 mm Hg)
  Log Koa (Koawin est  ): 24.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+004 
       Octanol/air (Koa) model:  1.56E+012 
   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 = 259.6903 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.655 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    :  4.546E+006
      Log Koc:  6.658 

 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 = 1.730 (BCF = 53.65)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+020  hours   (8.891E+018 days)
    Half-Life from Model Lake : 2.328E+021  hours   (9.699E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.02e-011       0.95         1000       
   Water     5.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.255           3.89e+004    0          
     Persistence Time: 6.92e+003 hr




                    

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