ChemSpider 2D Image | Boc-Gln-ONp | C16H21N3O7

Boc-Gln-ONp

  • Molecular FormulaC16H21N3O7
  • Average mass367.354 Da
  • Monoisotopic mass367.137939 Da
  • ChemSpider ID5378733

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

15387-45-8 [RN]
4-Nitrophenyl N2-(tert-butoxycarbonyl)-D-glutaminate
4-Nitrophenyl N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-glutaminate [ACD/IUPAC Name]
4-Nitrophenyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-glutaminat [German] [ACD/IUPAC Name]
Boc-Gln-ONp
D-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
N2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-D-glutaminate de 4-nitrophényle [French] [ACD/IUPAC Name]
(R)-4-Nitrophenyl 5-amino-2-((tert-butoxycarbonyl)amino)-5-oxopentanoate
[74086-23-0] [RN]
2-tert-Butoxycarbonylamino-4-carbamoylbutyric acid 4-nitrophenyl ester
More...

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

15103_FLUKA [DBID]
ZINC02516160 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 617.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.2±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.51
ACD/KOC (pH 5.5): 281.04
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.50
ACD/KOC (pH 7.4): 280.88
Polar Surface Area: 154 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 284.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-008 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):  188.3
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2566.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.985E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5476
   Biowin2 (Non-Linear Model)     :   0.7926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0449  (months      )
   Biowin4 (Primary Survey Model) :   3.6839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0084
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8425
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3431 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1230
      Log Koc:  3.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.782E-001  L/mol-sec
  Kb Half-Life at pH 8:      45.016  days   
  Kb Half-Life at pH 7:       1.232  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.221 (BCF = 1.665)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+011  hours   (7.819E+009 days)
    Half-Life from Model Lake : 2.047E+012  hours   (8.53E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.31e-006       15.7         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement