Found 1 result

Search term: 218594-15-1 (Found by approved synonym)
ChemSpider 2D Image | tert-butyl N-(6-bromopyridin-3-yl)carbamate | C10H13BrN2O2

tert-butyl N-(6-bromopyridin-3-yl)carbamate

  • Molecular FormulaC10H13BrN2O2
  • Average mass273.126 Da
  • Monoisotopic mass272.016022 Da
  • ChemSpider ID5540934

More details:

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

(6-Bromo-3-pyridinyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
218594-15-1 [RN]
2-Methyl-2-propanyl (6-bromo-3-pyridinyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6-brom-3-pyridinyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(6-bromo-3-pyridinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl N-(6-bromopyridin-3-yl)carbamate
(6-bromo-pyridin-3-yl)-carbamic acid tert-butyl ester
(tert-butoxy)-N-(6-bromo(3-pyridyl))carboxamide
[218594-15-1] [RN]
2-BROMO-5-(TERT-BUTOXYCARBONYLAMINO)PYRIDINE
More...

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

CCRIS 4693 [DBID]
ZINC04352777 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 301.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.8±23.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.87
    ACD/KOC (pH 5.5): 619.77
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.87
    ACD/KOC (pH 7.4): 619.77
    Polar Surface Area: 51 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 46.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000164  (Modified Grain method)
    Subcooled liquid VP: 0.000913 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):  69.14
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1164.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.525E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2482
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9866  (months      )
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0829
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6179
 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):  0.122 Pa (0.000913 mm Hg)
  Log Koa (Koawin est  ): 11.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000889 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8219 E-12 cm3/molecule-sec
      Half-Life =     3.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (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 = 1.468 (BCF = 29.36)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+007  hours   (1.516E+006 days)
    Half-Life from Model Lake : 3.968E+008  hours   (1.653E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00014         91           1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement