ChemSpider 2D Image | METHYL N-BOC-MORPHOLINE-3-CARBOXYLATE | C11H19NO5

METHYL N-BOC-MORPHOLINE-3-CARBOXYLATE

  • Molecular FormulaC11H19NO5
  • Average mass245.272 Da
  • Monoisotopic mass245.126328 Da
  • ChemSpider ID13610148

More details:

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

212650-45-8 [RN]
3,4-Morpholinedicarboxylate de 3-méthyle et de 4-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3,4-Morpholinedicarboxylic acid, 4-(1,1-dimethylethyl) 3-methyl ester [ACD/Index Name]
3-Methyl 4-(2-methyl-2-propanyl) 3,4-morpholinedicarboxylate [ACD/IUPAC Name]
3-Methyl-4-(2-methyl-2-propanyl)-3,4-morpholindicarboxylat [German] [ACD/IUPAC Name]
4-(tert-butyl) 3-methyl morpholine-3,4-dicarboxylate
4-tert-butyl 3-methyl morpholine-3,4-dicarboxylate
METHYL N-BOC-MORPHOLINE-3-CARBOXYLATE
(3-Methylphenyl)methanol [ACD/IUPAC Name]
(R)-4-tert-butyl 3-methyl morpholine-3,4-dicarboxylate
More...

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

212650-45-8, 869681-70-9 [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: 313.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.2±27.9 °C
    Index of Refraction: 1.469
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.10
    ACD/KOC (pH 5.5): 95.50
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.10
    ACD/KOC (pH 7.4): 95.50
    Polar Surface Area: 65 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 213.4±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00671  (Modified Grain method)
    Subcooled liquid VP: 0.00681 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):  1919
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3532
   Biowin2 (Non-Linear Model)     :   0.3687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.3229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2224
 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):  0.908 Pa (0.00681 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-006 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000119 
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7393 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (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 :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.307 (BCF = 2.028)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.324E+006  hours   (2.635E+005 days)
    Half-Life from Model Lake : 6.899E+007  hours   (2.874E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00175         4.44         1000       
   Water     36.4            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement