ChemSpider 2D Image | 2-Methyl-2-propanyl [3-(2-hydroxyethyl)-4-pyridinyl]carbamate | C12H18N2O3

2-Methyl-2-propanyl [3-(2-hydroxyethyl)-4-pyridinyl]carbamate

  • Molecular FormulaC12H18N2O3
  • Average mass238.283 Da
  • Monoisotopic mass238.131744 Da
  • ChemSpider ID9207107

More details:

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

[3-(2-Hydroxyéthyl)-4-pyridinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [3-(2-hydroxyethyl)-4-pyridinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[3-(2-hydroxyethyl)-4-pyridinyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-(2-hydroxyethyl)-4-pyridinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[219834-80-7] [RN]
2-[4-(Boc-amino)-3-pyridyl]ethanol
219834-80-7 [RN]
709652-82-4 [RN]
MFCD20491404 [MDL number]
tert-Butyl (3-(2-hydroxyethyl)pyridin-4-yl)carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 342.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.7±25.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.49
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.37
    ACD/KOC (pH 7.4): 98.31
    Polar Surface Area: 71 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 202.0±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  1440
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0611e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.602E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5885
   Biowin2 (Non-Linear Model)     :   0.2627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1746
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6549
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 14.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  53.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6734 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.65
      Log Koc:  1.514 

 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 = -0.196 (BCF = 0.637)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+011  hours   (1.052E+010 days)
    Half-Life from Model Lake : 2.754E+012  hours   (1.148E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       4.97e-008       16.4         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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