ChemSpider 2D Image | Methyl N-(4-methoxy-6-methyl-2-pyrimidinyl)-N-[(4-methylphenyl)sulfonyl]glycinate | C16H19N3O5S

Methyl N-(4-methoxy-6-methyl-2-pyrimidinyl)-N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID561086

More details:

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

[(4-Methoxy-6-methyl-pyrimidin-2-yl)-(toluene-4-sulfonyl)-amino]-acetic acid methyl ester
Glycine, N-(4-methoxy-6-methyl-2-pyrimidinyl)-N-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
Methyl N-(4-methoxy-6-methyl-2-pyrimidinyl)-N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
methyl N-(4-methoxy-6-methylpyrimidin-2-yl)-N-[(4-methylphenyl)sulfonyl]glycinate
Methyl-N-(4-methoxy-6-methyl-2-pyrimidinyl)-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
N-(4-Méthoxy-6-méthyl-2-pyrimidinyl)-N-[(4-méthylphényl)sulfonyl]glycinate de méthyle [French] [ACD/IUPAC Name]
334506-09-1 [RN]
methyl 2-(N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylphenylsulfonamido)acetate

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

BAS 01076348 [DBID]
ChemDiv1_003511 [DBID]
EU-0038047 [DBID]
MLS000030684 [DBID]
SMR000009941 [DBID]
ZINC00849568 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±32.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.12
    ACD/KOC (pH 5.5): 462.55
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.12
    ACD/KOC (pH 7.4): 462.55
    Polar Surface Area: 107 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 276.6±3.0 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) =  2.30
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  482.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.36E-010  (Modified Grain method)
        Subcooled liquid VP: 7.43E-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):  54.51
           log Kow used: 2.30 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  242.44 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.86E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.256E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.30  (KowWin est)
      Log Kaw used:  -4.932  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.232
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9890
       Biowin2 (Non-Linear Model)     :   0.9950
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3383
       Biowin6 (MITI Non-Linear Model):   0.0710
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1679
     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):  9.91E-006 Pa (7.43E-008 mm Hg)
      Log Koa (Koawin est  ): 7.232
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.303 
           Octanol/air (Koa) model:  4.19E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.916 
           Mackay model           :  0.96 
           Octanol/air (Koa) model:  0.000335 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  47.2687 E-12 cm3/molecule-sec
          Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.715 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  146.1
          Log Koc:  2.165 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
      Kb Half-Life at pH 8:      13.197  days   
      Kb Half-Life at pH 7:     131.972  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.069 (BCF = 11.73)
           log Kow used: 2.30 (estimated)
     Volatilization from Water:
        Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3915  hours   (163.1 days)
        Half-Life from Model Lake : 4.287E+004  hours   (1786 days)
     Removal In Wastewater Treatment:
        Total removal:               2.65  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.54  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.211           5.43         1000       
       Water     24              900          1000       
       Soil      75.7            1.8e+003     1000       
       Sediment  0.14            8.1e+003     0          
         Persistence Time: 995 hr

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