ChemSpider 2D Image | (s)-n-boc-2-hydroxymethylmorpholine | C10H19NO4

(s)-n-boc-2-hydroxymethylmorpholine

  • Molecular FormulaC10H19NO4
  • Average mass217.262 Da
  • Monoisotopic mass217.131409 Da
  • ChemSpider ID1245107
  • defined stereocentres - 1 of 1 defined stereocentres


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

(2S)-2-(Hydroxyméthyl)-4-morpholinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-2-Hydroxymethylmorpholine-4-carboxylic acid tert-butyl ester
(S)-2-Hydroxymethyl-morpholine-4-carboxylic acid tert-butyl ester
(s)-n-boc-2-hydroxymethylmorpholine
2-Methyl-2-propanyl (2S)-2-(hydroxymethyl)-4-morpholinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-(hydroxymethyl)-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
T6N DOTJ AVOX1&1&1 C1Q &&S Form [WLN]
tert-Butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate
(2S)-2-(Hydroxymethyl)morpholine N-BOC protected
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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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.2±6.0 kJ/mol
Flash Point: 147.8±23.7 °C
Index of Refraction: 1.475
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.37
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.37
Polar Surface Area: 59 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 194.3±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    Subcooled liquid VP: 9.36E-005 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):  1.998e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5754e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.0430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.2761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1559
 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):  0.0125 Pa (9.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.0791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00861 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4078 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (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 :  4.547E-016  L/mol-sec
  Kb Half-Life at pH 8: 4.830E+013  years  
  Kb Half-Life at pH 7: 4.830E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.831E+009  hours   (2.43E+008 days)
    Half-Life from Model Lake : 6.361E+010  hours   (2.651E+009 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       2.06e-006       3.92         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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