ChemSpider 2D Image | (R)-N-Boc-2-morpholinecarbaldehyde | C10H17NO4

(R)-N-Boc-2-morpholinecarbaldehyde

  • Molecular FormulaC10H17NO4
  • Average mass215.246 Da
  • Monoisotopic mass215.115753 Da
  • ChemSpider ID1249404

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Formyl-4-morpholinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(R )-4-Boc-2-morpholinecarbaldehyde
(R)-N-Boc-2-morpholinecarbaldehyde
2-Methyl-2-propanyl (2R)-2-formyl-4-morpholinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2R)-2-formyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (2R)- [ACD/Index Name]
913642-85-0 [RN]
tert-Butyl (2R)-2-formylmorpholine-4-carboxylate
tert-Butyl-(2R)-2-formylmorpholin-4-carboxylat
(r)-4-boc-2-formyl-morpholine
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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: 1.2±0.1 g/cm3
    Boiling Point: 309.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.7±27.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 52.28
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 52.28
    Polar Surface Area: 56 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 182.3±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  2.15e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0855e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -9.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4783  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5816
   Biowin6 (MITI Non-Linear Model):   0.5997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1921
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 9.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  0.000562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7234 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.317E+007  hours   (1.799E+006 days)
    Half-Life from Model Lake : 4.709E+008  hours   (1.962E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000274        2.74         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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