ChemSpider 2D Image | tert-Butyl-3-cyanazetidin-1-carboxylat | C9H14N2O2

tert-Butyl-3-cyanazetidin-1-carboxylat

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID8806645

More details:






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

1-Azetidinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-cyano-1-azetidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-cyan-1-azetidincarboxylat [German] [ACD/IUPAC Name]
3-Cyano-1-azétidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 3-cyanoazetidine-1-carboxylate
tert-Butyl-3-cyanazetidin-1-carboxylat
1-(N-BOC)-3-cyanoazetidine
1-(tert-Butoxycarbonyl)-3-cyanoazetidine
142233-54-1
142253-54-1 [RN]
More...

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

MFCD06796640 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar H28841
      6.1 Alfa Aesar H28841
      9-26-36/37 Alfa Aesar H28841
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H28841
      H302-H312-H332-H315-H319-H335 Alfa Aesar H28841
      HARMFUL / IRRITANT Alfa Aesar H28841
      Harmful/Irritant SynQuest 4H48-1-Y9, 58826
      IRRITANT Matrix Scientific 069700
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H28841
      Warning Alfa Aesar H28841
      Xi,Xn Abblis Chemicals AB1005755

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 290.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.3±25.4 °C
Index of Refraction: 1.490
Molar Refractivity: 47.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.51
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.51
Polar Surface Area: 53 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 163.7±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0033  (Modified Grain method)
    Subcooled liquid VP: 0.00842 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):  3667
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3189
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0626
 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):  1.12 Pa (0.00842 mm Hg)
  Log Koa (Koawin est  ): 9.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-006 
       Octanol/air (Koa) model:  0.000624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.65E-005 
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.0475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4830 E-12 cm3/molecule-sec
      Half-Life =     1.951 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.72
      Log Koc:  1.776 

 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 = 0.112 (BCF = 1.295)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.318E+006  hours   (3.049E+005 days)
    Half-Life from Model Lake : 7.983E+007  hours   (3.326E+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       0.00138         46.8         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form