ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-methylglycine | C10H18N2O5

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-methylglycine

  • Molecular FormulaC10H18N2O5
  • Average mass246.260 Da
  • Monoisotopic mass246.121567 Da
  • ChemSpider ID9152942

More details:

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

Glycine, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-methyl- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-methylglycin [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-N-methylglycine [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}glycyl-N-méthylglycine [French] [ACD/IUPAC Name]
{2-[(TERT-BUTOXYCARBONYL)AMINO]-N-METHYLACETAMIDO}ACETIC ACID
133498-97-2 [RN]
2-(2-((tert-Butoxycarbonyl)amino)-N-methylacetamido)acetic acid
2-(2-{[(tert-butoxy)carbonyl]amino}-N-methylacetamido)acetic acid
BS-15066
MFCD24465606
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 430.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 214.4±24.6 °C
Index of Refraction: 1.488
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 204.9±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  2307
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.8940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7065  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.3082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1456
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  0.00403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4052 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (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 :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  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:  6.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+009  hours   (5.485E+007 days)
    Half-Life from Model Lake : 1.436E+010  hours   (5.983E+008 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       1.01e-005       9.37         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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