ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methylene]hydrazino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate | C16H25N5O5S

2-Methyl-2-propanyl [(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methylene]hydrazino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate

  • Molecular FormulaC16H25N5O5S
  • Average mass399.465 Da
  • Monoisotopic mass399.157654 Da
  • ChemSpider ID21341216
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(2S)-1-{(2E)-2-[(6-Méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)méthylène]hydrazino}-4-(méthylsulfanyl)-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methylene]hydrazino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methylen]hydrazino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
(S,E)-tert-butyl (1-(2-((2,4-dihydroxy-6-methylpyrimidin-5-yl)methylene)hydrazinyl)-4-(methylthio)-1-oxobutan-2-yl)carbamate
1173664-19-1 [RN]
tert-Butyl [(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylene]hydrazino}-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamate (non-preferred name)

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): -2.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 171 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 296.3±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) =  2.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  581.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.45E-015  (Modified Grain method)
        Subcooled liquid VP: 2.13E-012 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):  48.13
           log Kow used: 2.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17548 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.57E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.136E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.12  (KowWin est)
      Log Kaw used:  -20.979  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.099
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7393
       Biowin2 (Non-Linear Model)     :   0.2722
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0955  (months      )
       Biowin4 (Primary Survey Model) :   3.3224  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2422
       Biowin6 (MITI Non-Linear Model):   0.0030
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1075
     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):  2.84E-010 Pa (2.13E-012 mm Hg)
      Log Koa (Koawin est  ): 23.099
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.06E+004 
           Octanol/air (Koa) model:  3.08E+010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 240.6822 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.533 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.293E+004
          Log Koc:  4.360 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
      Kb Half-Life at pH 8:    4456.481  years  
      Kb Half-Life at pH 7: 4.456E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.929 (BCF = 8.495)
           log Kow used: 2.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.553E+019  hours   (1.897E+018 days)
        Half-Life from Model Lake : 4.967E+020  hours   (2.07E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.37  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.27  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       1.23e-010       1.07         1000       
       Water     20.7            1.44e+003    1000       
       Soil      79.2            2.88e+003    1000       
       Sediment  0.0953          1.3e+004     0          
         Persistence Time: 2.01e+003 hr
    
    
    
    
                        

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