ChemSpider 2D Image | (2S,3R)-(+)-N-Boc-6-oxo-2,3-diphenylmorpholine | C21H23NO4

(2S,3R)-(+)-N-Boc-6-oxo-2,3-diphenylmorpholine

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID850504
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-(+)-N-Boc-6-oxo-2,3-diphenylmorpholine
(2S,3R)-6-Oxo-2,3-diphényl-4-morpholinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(2S,3R)-Tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
112741-50-1 [RN]
2-Methyl-2-propanyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S,3R)-6-oxo-2,3-diphenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2S,3R)- [ACD/Index Name]
MFCD00074953 [MDL number]
N-Boc(2S, 3R)-(+)-6-oxo-2,3-diphenyl-4-morpholine carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

331813_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00626413 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-06655]
    • Safety:

      20/21/36/37/39 Novochemy [NC-06655]
      26-37-60 Alfa Aesar H60764
      36/37/38 Alfa Aesar H60764
      36/37/38 Novochemy [NC-06655]
      GHS07; GHS09 Novochemy [NC-06655]
      H302+H312+H332 W&J PharmaChem, Inc. 201273
      H315-H319-H335 Alfa Aesar H60764
      H332; H403 Novochemy [NC-06655]
      IRRITANT Matrix Scientific 072699
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-06655]
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60764
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201273
      Warning Alfa Aesar H60764
      Warning Novochemy [NC-06655]
      Xn Novochemy [NC-06655]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.0±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.48
ACD/KOC (pH 5.5): 2164.00
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.48
ACD/KOC (pH 7.4): 2164.00
Polar Surface Area: 56 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 300.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  2.947
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -8.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1368
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3397 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.05E+004
      Log Koc:  4.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.277 (BCF = 189.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+007  hours   (7.531E+005 days)
    Half-Life from Model Lake : 1.972E+008  hours   (8.215E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0043          7.06         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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