ChemSpider 2D Image | tert-butyl 2-methoxy-4-pyridinylcarbamate | C11H16N2O3

tert-butyl 2-methoxy-4-pyridinylcarbamate

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID21328485

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

(2-Méthoxy-4-pyridinyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(2-Methoxy-pyridin-4-yl)-carbamic acid tert-butyl ester
2-Methyl-2-propanyl (2-methoxy-4-pyridinyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-methoxy-4-pyridinyl)carbamat [German] [ACD/IUPAC Name]
849353-31-7 [RN]
Carbamic acid, N-(2-methoxy-4-pyridinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 2-methoxy-4-pyridinylcarbamate
tert-butyl N-(2-methoxypyridin-4-yl)carbamate
(2-Methoxy-pyridin-4-yl)-carbamic acidtert-butyl ester
[849353-31-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08235126 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 275.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.3±23.2 °C
    Index of Refraction: 1.535
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.22
    ACD/KOC (pH 5.5): 381.29
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.51
    ACD/KOC (pH 7.4): 411.27
    Polar Surface Area: 60 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 195.7±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) =  2.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  305.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  91.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
        Subcooled liquid VP: 0.00144 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):  258.4
           log Kow used: 2.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9280 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.61E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.768E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.46  (KowWin est)
      Log Kaw used:  -8.831  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.291
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5137
       Biowin2 (Non-Linear Model)     :   0.4306
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1725  (months      )
       Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2571
       Biowin6 (MITI Non-Linear Model):   0.1383
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7164
     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):  0.192 Pa (0.00144 mm Hg)
      Log Koa (Koawin est  ): 11.291
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.56E-005 
           Octanol/air (Koa) model:  0.048 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000564 
           Mackay model           :  0.00125 
           Octanol/air (Koa) model:  0.793 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.6044 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.417 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  130.4
          Log Koc:  2.115 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
      Kb Half-Life at pH 8:      83.944  years  
      Kb Half-Life at pH 7:     839.445  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.195 (BCF = 15.67)
           log Kow used: 2.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.429E+007  hours   (1.012E+006 days)
        Half-Life from Model Lake :  2.65E+008  hours   (1.104E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.89  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       0.000211        2.83         1000       
       Water     15.2            1.44e+003    1000       
       Soil      84.7            2.88e+003    1000       
       Sediment  0.121           1.3e+004     0          
         Persistence Time: 2.33e+003 hr
    
    
    
    
                        

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