ChemSpider 2D Image | N-(tert-Butoxycarbonyl)-L-proline N'-methoxy-N'-methylamide | C12H22N2O4

N-(tert-Butoxycarbonyl)-L-proline N'-methoxy-N'-methylamide

  • Molecular FormulaC12H22N2O4
  • Average mass258.314 Da
  • Monoisotopic mass258.157959 Da
  • ChemSpider ID599772

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[Méthoxy(méthyl)carbamoyl]-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl (2S)-2-[(methoxymethylamino)carbonyl]-1-pyrrolidinecarboxylate
115186-37-3 [RN]
1-Pyrrolidinecarboxylic acid, 2-[(methoxymethylamino)carbonyl]-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
2-Methyl-2-propanyl (2S)-2-[methoxy(methyl)carbamoyl]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-[methoxy(methyl)carbamoyl]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
MFCD00209555 [MDL number]
N-(tert-Butoxycarbonyl)-L-proline N'-methoxy-N'-methylamide
tert-Butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
(S)-1-Boc-2-[methoxy(methyl)carbamoyl]pyrrolidine
More...

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

458856_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00057053 [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: 326.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±30.7 °C
Index of Refraction: 1.491
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 125.57
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 125.57
Polar Surface Area: 59 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 228.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  1249
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.776E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5202
   Biowin2 (Non-Linear Model)     :   0.2021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0415
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2166
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 8.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  7.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6604 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.1
      Log Koc:  2.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.410 (BCF = 2.57)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.004E+005  hours   (1.668E+004 days)
    Half-Life from Model Lake : 4.368E+006  hours   (1.82E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0261          7            1000       
   Water     34.5            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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