ChemSpider 2D Image | 2-(Boc-amino)-6-methylpyridine | C11H16N2O2

2-(Boc-amino)-6-methylpyridine

  • Molecular FormulaC11H16N2O2
  • Average mass208.257 Da
  • Monoisotopic mass208.121185 Da
  • ChemSpider ID9542693

More details:

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

(6-Méthyl-2-pyridinyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(6-Methyl-2-pyridinyl)carbamic acid tert-butyl ester
(tert-Butoxy)-N-[6-methyl-(2-pyridinyl)]carboxamide
1,1-Dimethylethyl N-(6-methyl-2-pyridinyl)carbamate
2-(Boc-amino)-6-methylpyridine
2-Methyl-2-propanyl (6-methyl-2-pyridinyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6-methyl-2-pyridinyl)carbamat [German] [ACD/IUPAC Name]
90101-22-7 [RN]
Carbamic acid, N-(6-methyl-2-pyridinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD07776935 [MDL number]
More...

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

205676-84-2, 90101-22-7 [DBID]
CCRIS 4693 [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: 261.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 111.9±24.0 °C
Index of Refraction: 1.541
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.47
ACD/KOC (pH 5.5): 480.10
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.39
ACD/KOC (pH 7.4): 491.27
Polar Surface Area: 51 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 187.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000997  (Modified Grain method)
    Subcooled liquid VP: 0.00326 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):  86.8
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -8.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4441
   Biowin2 (Non-Linear Model)     :   0.1514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1911  (months      )
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2461
 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):  0.435 Pa (0.00326 mm Hg)
  Log Koa (Koawin est  ): 11.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-006 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000249 
       Mackay model           :  0.000552 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7698 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.7
      Log Koc:  2.472 

 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 = 1.698 (BCF = 49.93)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+007  hours   (4.77E+005 days)
    Half-Life from Model Lake : 1.249E+008  hours   (5.204E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000369        11.8         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement