ChemSpider 2D Image | tert-butyl 3-methoxyazetidine-1-carboxylate | C9H17NO3

tert-butyl 3-methoxyazetidine-1-carboxylate

  • Molecular FormulaC9H17NO3
  • Average mass187.236 Da
  • Monoisotopic mass187.120850 Da
  • ChemSpider ID11259633

More details:






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

1-Azetidinecarboxylic acid, 3-methoxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-methoxy-1-azetidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-methoxy-1-azetidincarboxylat [German] [ACD/IUPAC Name]
3-Méthoxy-1-azétidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
429669-07-8 [RN]
tert-butyl 3-methoxyazetidine-1-carboxylate
[429669-07-8] [RN]
1-(tert-Butoxycarbonyl)-3-methoxyazetidine
177947-96-5 [RN]
1-Azetidinecarboxylic acid, 3-methoxy-, 1,1-dimethylethyl ester (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 232.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.6±25.4 °C
Index of Refraction: 1.470
Molar Refractivity: 49.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.23
ACD/KOC (pH 5.5): 113.80
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 113.80
Polar Surface Area: 39 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 176.2±5.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Modified Grain method)
    Subcooled liquid VP: 0.124 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):  4199
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -6.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2067
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.1483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2743
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 8.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  3.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  0.00292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8695 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.14
      Log Koc:  1.234 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.547E-016  L/mol-sec
  Kb Half-Life at pH 8: 4.830E+013  years  
  Kb Half-Life at pH 7: 4.830E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.276 (BCF = 1.887)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.618E+005  hours   (1.091E+004 days)
    Half-Life from Model Lake : 2.856E+006  hours   (1.19E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0364          18.5         1000       
   Water     37.2            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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