ChemSpider 2D Image | tert-butyl 3-Formylazetidine-1-carboxylate | C9H15NO3

tert-butyl 3-Formylazetidine-1-carboxylate

  • Molecular FormulaC9H15NO3
  • Average mass185.220 Da
  • Monoisotopic mass185.105194 Da
  • ChemSpider ID8901515

More details:

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

177947-96-5 [RN]
tert-butyl 3-Formylazetidine-1-carboxylate
[177947-96-5] [RN]
1 - Boc - 3 - azetidinecarboxaldehyde
1-(tert-Butoxycarbonyl)-3-azetidinecarboxaldehyde
1-Azetidinecarboxylic acid, 3-formyl-, 1,1-dimethylethyl ester [ACD/Index Name]
1-Boc-3-azetidinecarboxaldehyde
1-Boc-3-Formyl azetidine
1-Boc-3-formylazetidine
1-Boc-azetidine-3-carboxaldehyde
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      77-82 °C / 2 mm (271.3769-278.9001 °C / 760 mmHg) Alfa Aesar H52794
      77-82 °C / 2 mm (271.3769-278.9001 °C / 760 mmHg) Oakwood [219345]
  • Miscellaneous

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

Density: 1.2±0.1 g/cm3
Boiling Point: 256.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 109.0±25.4 °C
Index of Refraction: 1.539
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.49
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.49
Polar Surface Area: 47 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 155.8±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0178  (Modified Grain method)
    Subcooled liquid VP: 0.0308 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):  6792
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6498
   Biowin6 (MITI Non-Linear Model):   0.7580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1851
 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):  4.11 Pa (0.0308 mm Hg)
  Log Koa (Koawin est  ): 9.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-007 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-005 
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8771 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.88
      Log Koc:  1.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.096 (BCF = 1.249)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+006  hours   (1.378E+005 days)
    Half-Life from Model Lake : 3.607E+007  hours   (1.503E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00308         6.44         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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