ChemSpider 2D Image | 5-Allyl-6-oxo-5-(2-pentanyl)-2-thioxo-1,2,5,6-tetrahydro-4-pyrimidinolate | C12H17N2O2S

5-Allyl-6-oxo-5-(2-pentanyl)-2-thioxo-1,2,5,6-tetrahydro-4-pyrimidinolate

  • Molecular FormulaC12H17N2O2S
  • Average mass253.341 Da
  • Monoisotopic mass253.101624 Da
  • ChemSpider ID3092066

  • Charge - Charge

More details:

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

4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propen-1-yl)-2-thioxo-, ion(1-) [ACD/Index Name]
5-Allyl-6-oxo-5-(2-pentanyl)-2-thioxo-1,2,5,6-tetrahydro-4-pyrimidinolat [German] [ACD/IUPAC Name]
5-Allyl-6-oxo-5-(2-pentanyl)-2-thioxo-1,2,5,6-tetrahydro-4-pyrimidinolate [ACD/IUPAC Name]
5-Allyl-6-oxo-5-(2-pentanyl)-2-thioxo-1,2,5,6-tétrahydro-4-pyrimidinolate [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.13
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-012  (Modified Grain method)
    Subcooled liquid VP: 6.72E-010 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):  11.85
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5336
 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):  8.96E-008 Pa (6.72E-010 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7852 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.43
      Log Koc:  1.438 

 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 = 2.254 (BCF = 179.5)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+007  hours   (1.024E+006 days)
    Half-Life from Model Lake : 2.681E+008  hours   (1.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.109           4.35         1000       
   Water     14.9            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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