ChemSpider 2D Image | Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate | C14H17NO3

Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID11621099

More details:

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

1-Oxa-6-azaspiro[2.5]octan-6-carboxylic acid benzyl ester
1-Oxa-6-azaspiro[2.5]octane-6-carboxylate de benzyle [French] [ACD/IUPAC Name]
1-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid, phenylmethyl ester [ACD/Index Name]
77211-75-7 [RN]
Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate [ACD/IUPAC Name]
Benzyl-1-oxa-6-azaspiro[2.5]octan-6-carboxylat [German] [ACD/IUPAC Name]
MFCD11976640 [MDL number]
[77211-75-7] [RN]
1-Oxa-6-azaspiro[2.5]octane N-CBZ protected
1-Oxa-6-azaspiro[2.5]octane, N-CBZ protected
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 389.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.3±27.9 °C
Index of Refraction: 1.586
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 221.31
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.26
ACD/KOC (pH 7.4): 221.32
Polar Surface Area: 42 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 200.3±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00027 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):  199.9
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0861
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6218
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 11.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  0.0638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7011 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.1
      Log Koc:  2.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.252E-002  L/mol-sec
  Ka Half-Life at pH 7:       6.754  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.183 (BCF = 15.23)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.555E+007  hours   (1.481E+006 days)
    Half-Life from Model Lake : 3.878E+008  hours   (1.616E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000218        6.81         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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