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ChemSpider 2D Image | tert-Butyl (3-(hydroxymethyl)pyridin-2-yl)carbamate | C11H16N2O3

tert-Butyl (3-(hydroxymethyl)pyridin-2-yl)carbamate

  • Molecular FormulaC11H16N2O3
  • Average mass224.256 Da
  • Monoisotopic mass224.116089 Da
  • ChemSpider ID9826231

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

(3-HYDROXYMETHYL-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER
[3-(Hydroxyméthyl)-2-pyridinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-(hydroxymethyl)-2-pyridinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-(hydroxymethyl)-2-pyridinyl]carbamat [German] [ACD/IUPAC Name]
877593-11-8 [RN]
carbamic acid, N-[3-(hydroxymethyl)-2-pyridinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl (3-(hydroxymethyl)pyridin-2-yl)carbamate
tert-Butyl [3-(hydroxymethyl)pyridin-2-yl]carbamate
(3-Hydroxymethylpyridin-2-yl)carbamic acid tert-butyl ester
(3-Hydroxymethylpyridin-2-yl)-carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 332.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 154.6±25.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.62
    ACD/KOC (pH 5.5): 87.30
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.63
    ACD/KOC (pH 7.4): 87.65
    Polar Surface Area: 71 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 185.5±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 9.33E-006 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):  1274
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4389e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5406
   Biowin2 (Non-Linear Model)     :   0.1962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7433
 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):  0.00124 Pa (9.33E-006 mm Hg)
  Log Koa (Koawin est  ): 14.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  99.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0801 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7727 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.7
      Log Koc:  1.248 

 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 = -0.080 (BCF = 0.8326)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+011  hours   (1.353E+010 days)
    Half-Life from Model Lake : 3.543E+012  hours   (1.476E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.23e-008       18.6         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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