ChemSpider 2D Image | Diethyl 2-(1-(tert-butoxycarbonyl)azetidin-3-yl)malonate | C15H25NO6

Diethyl 2-(1-(tert-butoxycarbonyl)azetidin-3-yl)malonate

  • Molecular FormulaC15H25NO6
  • Average mass315.362 Da
  • Monoisotopic mass315.168182 Da
  • ChemSpider ID9997861

More details:

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

(1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-3-azétidinyl)malonate de diéthyle [French] [ACD/IUPAC Name]
183062-95-5 [RN]
Diethyl (1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-azetidinyl)malonate [ACD/IUPAC Name]
Diethyl 2-(1-(tert-butoxycarbonyl)azetidin-3-yl)malonate
Diethyl-(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-azetidinyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[1-[(1,1-dimethylethoxy)carbonyl]-3-azetidinyl]-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-[1-(tert-butoxycarbonyl)azetidin-3-yl]propanedioate
1,3-diethyl 2-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}propanedioate
183062-97-7 [RN]
2-(1-(tert-Butoxycarbonyl)azetidin-3-yl)malonic acid
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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: 1.1±0.1 g/cm3
Boiling Point: 371.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.3±19.6 °C
Index of Refraction: 1.482
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.77
ACD/KOC (pH 5.5): 413.79
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.77
ACD/KOC (pH 7.4): 413.79
Polar Surface Area: 82 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 274.3±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  71.16
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  640.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.356E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5876
   Biowin6 (MITI Non-Linear Model):   0.5821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1333
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5904 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.6
      Log Koc:  2.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
  Kb Half-Life at pH 8:     337.957  years  
  Kb Half-Life at pH 7:    3379.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.236 (BCF = 17.2)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+008  hours   (1.252E+007 days)
    Half-Life from Model Lake : 3.278E+009  hours   (1.366E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       2.87e-005       20.4         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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