ChemSpider 2D Image | N-Boc-4-amino-3-pyridinecarboxyaldehyde | C11H14N2O3

N-Boc-4-amino-3-pyridinecarboxyaldehyde

  • Molecular FormulaC11H14N2O3
  • Average mass222.240 Da
  • Monoisotopic mass222.100449 Da
  • ChemSpider ID716050

More details:

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

(3-Formyl-4-pyridinyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
116026-93-8 [RN]
2-Methyl-2-propanyl (3-formyl-4-pyridinyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-formyl-4-pyridinyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-formyl-4-pyridinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Boc-4-amino-3-pyridinecarboxyaldehyde
tert-Butyl (3-formylpyridin-4-yl)carbamate
tert-Butyl 3-formylpyridin-4-ylcarbamate
(3-Formyl-pyridin-4-yl)-carbamic acid tert-butyl ester
(3-Formylpyridin-4-yl)carbamicacidtert-butylester
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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: 310.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.3±23.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 61.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.04
    ACD/KOC (pH 5.5): 406.69
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.76
    ACD/KOC (pH 7.4): 441.16
    Polar Surface Area: 68 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 183.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000482 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):  1325
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -11.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.4085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7405
 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):  0.0643 Pa (0.000482 mm Hg)
  Log Koa (Koawin est  ): 12.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-005 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0455 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.93
      Log Koc:  1.567 

 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 = 0.565 (BCF = 3.67)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.227E+009  hours   (2.178E+008 days)
    Half-Life from Model Lake : 5.702E+010  hours   (2.376E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  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       1.83e-006       12.8         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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