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Search term: RWJRFPUNLXBCML (Found by InChIKey (skeleton match))

ChemSpider 2D Image | PTU | C7H10N2OS

PTU

  • Molecular FormulaC7H10N2OS
  • Average mass170.232 Da
  • Monoisotopic mass170.051376 Da
  • ChemSpider ID2273256

More details:






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

2,3-Dihydro-5-propyl-2-thioxo-4(1H)-pyrimidinone
2954-52-1 [RN]
4(1H)-Pyrimidinone, 2,3-dihydro-5-propyl-2-thioxo- [ACD/Index Name]
5-Propyl-2-thiouracil
5-Propyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Propyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Propyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
MFCD00057340 [MDL number]
PTU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS081835 [DBID]
AIDS-081835 [DBID]
P0643_SIGMA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.596
    Molar Refractivity: 46.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 37.65
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.97
    Polar Surface Area: 73 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 54.9±5.0 dyne/cm
    Molar Volume: 137.0±5.0 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) =  0.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  400.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.97E-007  (Modified Grain method)
        Subcooled liquid VP: 8.15E-006 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):  9014
           log Kow used: 0.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1399.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.380E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.98  (KowWin est)
      Log Kaw used:  -7.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.312
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0868
       Biowin2 (Non-Linear Model)     :   0.9975
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0130  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5644
       Biowin6 (MITI Non-Linear Model):   0.5720
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4008
     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):  0.00109 Pa (8.15E-006 mm Hg)
      Log Koa (Koawin est  ): 8.312
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00276 
           Octanol/air (Koa) model:  5.04E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0907 
           Mackay model           :  0.181 
           Octanol/air (Koa) model:  0.00401 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.2139 E-12 cm3/molecule-sec
          Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.439 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): 0.136 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  23.56
          Log Koc:  1.372 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.701E+005  hours   (2.792E+004 days)
        Half-Life from Model Lake :  7.31E+006  hours   (3.046E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.0153          2.57         1000       
       Water     41.5            900          1000       
       Soil      58.4            1.8e+003     1000       
       Sediment  0.0872          8.1e+003     0          
         Persistence Time: 998 hr
    
    
    
    
                        

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