ChemSpider 2D Image | 4-{[5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl]amino}benzoic acid | C16H17N3O2S

4-{[5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl]amino}benzoic acid

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID562953

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

4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[5-Allyl-6-methyl-2-(methylsulfanyl)-4-pyrimidinyl]amino}benzoic acid [ACD/IUPAC Name]
4-{[5-Allyl-6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzoic acid
4-{[5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl]amino}benzoic acid
Acide 4-{[5-allyl-6-méthyl-2-(méthylsulfanyl)-4-pyrimidinyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[6-methyl-2-(methylthio)-5-(2-propen-1-yl)-4-pyrimidinyl]amino]- [ACD/Index Name]
312626-14-5 [RN]
4-((5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl)amino)benzoic acid
4-([5-ALLYL-6-METHYL-2-(METHYLTHIO)PYRIMIDIN-4-YL]AMINO)BENZOIC ACID
4-(5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-ylamino)-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01313113 [DBID]
BIM-0034080.P001 [DBID]
CBMicro_034073 [DBID]
EU-0005056 [DBID]
MLS000072220 [DBID]
SMR000010356 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 262.8±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 117.66
    ACD/KOC (pH 5.5): 430.32
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 4.50
    ACD/KOC (pH 7.4): 16.47
    Polar Surface Area: 100 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 243.8±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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
        Subcooled liquid VP: 1.1E-007 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):  4.2
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.0443 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.492E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -12.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.020
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6498
       Biowin2 (Non-Linear Model)     :   0.5498
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3054  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0307
       Biowin6 (MITI Non-Linear Model):   0.0100
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3516
     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):  1.47E-005 Pa (1.1E-007 mm Hg)
      Log Koa (Koawin est  ): 16.020
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.205 
           Octanol/air (Koa) model:  2.57E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.881 
           Mackay model           :  0.942 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 228.9508 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.561 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): 0.912 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  546.1
          Log Koc:  2.737 
    
     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: 3.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.999E+010  hours   (2.083E+009 days)
        Half-Life from Model Lake : 5.453E+011  hours   (2.272E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       1.77e-006       1.07         1000       
       Water     11              900          1000       
       Soil      86.7            1.8e+003     1000       
       Sediment  2.31            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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