ChemSpider 2D Image | 5-Butyl-2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxy-4(3H)-pyrimidinone | C14H25N3O2S

5-Butyl-2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxy-4(3H)-pyrimidinone

  • Molecular FormulaC14H25N3O2S
  • Average mass299.432 Da
  • Monoisotopic mass299.166748 Da
  • ChemSpider ID1299944

More details:

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

4(3H)-Pyrimidinone, 5-butyl-2-[[2-(diethylamino)ethyl]thio]-6-hydroxy- [ACD/Index Name]
5-Butyl-2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxy-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Butyl-2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxy-4(3H)-pyrimidinone [ACD/IUPAC Name]
5-Butyl-2-{[2-(diéthylamino)éthyl]sulfanyl}-6-hydroxy-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Butyl-2-{[2-(diethylamino)ethyl]sulfanyl}-6-hydroxypyrimidin-4(3H)-one
5-BUTYL-2-(2-DIETHYLAMINOETHYLSULFANYL)-4-HYDROXY-1H-PYRIMIDIN-6-ONE
5-Butyl-2-(2-diethylamino-ethylsulfanyl)-6-hydroxy-3H-pyrimidin-4-one

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

BAS 01811588 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 90 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 256.2±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  160.5
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1257.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.725E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8770
   Biowin2 (Non-Linear Model)     :   0.8990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.1188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0484
 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):  3.23E-010 Pa (2.42E-012 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+003 
       Octanol/air (Koa) model:  6.24E+003 
   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 = 137.6697 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 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    :  812.1
      Log Koc:  2.910 

 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 = 1.001 (BCF = 10.03)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.494E+012  hours   (2.706E+011 days)
    Half-Life from Model Lake : 7.085E+013  hours   (2.952E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000815        1.73         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0998          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement