ChemSpider 2D Image | tert-butyl 4-chloro-2-pyridinylcarbamate | C10H13ClN2O2

tert-butyl 4-chloro-2-pyridinylcarbamate

  • Molecular FormulaC10H13ClN2O2
  • Average mass228.675 Da
  • Monoisotopic mass228.066559 Da
  • ChemSpider ID1247385

More details:

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

(4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester
(4-Chloro-pyridin-2-yl)-carbamic acidtert-butyl ester
130721-78-7 [RN]
2-Methyl-2-propanyl (4-chloro-2-pyridinyl)carbamate
carbamic acid, N-(4-chloro-2-pyridinyl)-, 1,1-dimethylethyl ester
tert-butyl 4-chloro-2-pyridinylcarbamate
tert-butyl N-(4-chloropyridin-2-yl)carbamate
(4-chloro-pyridin-2-yl)-carbamic acid tert-butyl ester(wx636189)
(4-Chloropyridin-2-yl)carbamicacidtert-butylester
(tert-butoxy)-N-(4-chloro(2-pyridyl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05663519 [DBID]
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: 274.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 119.7±23.2 °C
    Index of Refraction: 1.557
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.24
    ACD/KOC (pH 5.5): 851.13
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.77
    ACD/KOC (pH 7.4): 856.36
    Polar Surface Area: 51 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 183.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000501  (Modified Grain method)
    Subcooled liquid VP: 0.002 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):  55.91
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4088.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -8.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1973
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.3739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0545
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 11.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1961 E-12 cm3/molecule-sec
      Half-Life =     1.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000653 (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 = 1.773 (BCF = 59.31)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+007  hours   (7.453E+005 days)
    Half-Life from Model Lake : 1.951E+008  hours   (8.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.000245        41.4         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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