ChemSpider 2D Image | CHEMBRDG-BB 7379448 | C12H13N3OS

CHEMBRDG-BB 7379448

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID2394797

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

166751-35-5 [RN]
4(1H)-Pyrimidinone, 6-amino-2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-amino-2-[[(4-methylphenyl)methyl]thio]-
6-Amino-2-((4-methylbenzyl)thio)pyrimidin-4(3H)-one
6-Amino-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2-[(4-methylbenzyl)sulfanyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-[(4-méthylbenzyl)sulfanyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-2-[(4-methylbenzyl)sulfanyl]pyrimidin-4(3H)-one
CHEMBRDG-BB 7379448
6-Amino-2-(4-methyl-benzylsulfanyl)-pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02593107 [DBID]
ZINC04993217 [DBID]
ZINC07994942 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.3±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.19
    ACD/KOC (pH 5.5): 142.78
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.83
    ACD/KOC (pH 7.4): 135.62
    Polar Surface Area: 93 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 185.9±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  499.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.56  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
        Subcooled liquid VP: 2.76E-008 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):  2877
           log Kow used: 1.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64883 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.83E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.156E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -11.805  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8383
       Biowin2 (Non-Linear Model)     :   0.7656
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0345
       Biowin6 (MITI Non-Linear Model):   0.0147
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1790
     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):  3.68E-006 Pa (2.76E-008 mm Hg)
      Log Koa (Koawin est  ): 12.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.815 
           Octanol/air (Koa) model:  1.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.967 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 110.2721 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.164 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.752E+004
          Log Koc:  4.574 
    
     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 = 0.138 (BCF = 1.375)
           log Kow used: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.404E+010  hours   (1.002E+009 days)
        Half-Life from Model Lake : 2.623E+011  hours   (1.093E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       2.24e-005       2.29         1000       
       Water     39.6            900          1000       
       Soil      60.4            1.8e+003     1000       
       Sediment  0.0853          8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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