ChemSpider 2D Image | tert-butyl-3-(N'-hydroxycarbamimidoyl)morpholine-4-carboxylate | C10H19N3O4

tert-butyl-3-(N'-hydroxycarbamimidoyl)morpholine-4-carboxylate

  • Molecular FormulaC10H19N3O4
  • Average mass245.276 Da
  • Monoisotopic mass245.137558 Da
  • ChemSpider ID19932049

More details:

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

2-Methyl-2-propanyl 3-(N-hydroxycarbamimidoyl)-4-morpholinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-(N-hydroxycarbamimidoyl)-4-morpholincarboxylat [German] [ACD/IUPAC Name]
3-(N-Hydroxycarbamimidoyl)-4-morpholinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 3-[(hydroxyamino)iminomethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
518058-62-3 [RN]
tert-butyl-3-(N'-hydroxycarbamimidoyl)morpholine-4-carboxylate
3-(n-hydroxycarbamimidoyl)-morpholine-4-carboxylic acid tertbutyl ester
3-(N-Hydroxycarbamimidoyl)-morpholine-4-carboxylic acid tert-butyl ester
3-[(HYDROXYAMINO)IMINOMETHYL]-4-MORPHOLINECARBOXYLIC ACID-1,1-DIMETHYLETHYL ESTER
4-Morpholinecarboxylic acid, 3-[(Z)-amino(hydroxyimino)methyl]-, 1,1-dimethylethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±6.0 kJ/mol
    Flash Point: 203.3±31.5 °C
    Index of Refraction: 1.546
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.86
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.38
    Polar Surface Area: 97 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 187.7±7.0 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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.24E-006 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):  2332
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.86e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -14.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1790
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0809
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3147
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3727 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.4
      Log Koc:  2.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E-023  L/mol-sec
  Kb Half-Life at pH 8: 2.062E+021  years  
  Kb Half-Life at pH 7: 2.062E+022  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+013  hours   (1.522E+012 days)
    Half-Life from Model Lake : 3.985E+014  hours   (1.661E+013 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       4.94e-010       2.05         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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