ChemSpider 2D Image | (2S)-2-{[(Benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid | C14H17NO6

(2S)-2-{[(Benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid

  • Molecular FormulaC14H17NO6
  • Average mass295.288 Da
  • Monoisotopic mass295.105591 Da
  • ChemSpider ID4894246
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-{[(Benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-{[(Benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(benzyloxy)carbonyl]amino}-5-méthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 5-methyl ester [ACD/Index Name]
(2S)-5-methoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
(S)-2-(((Benzyloxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
[4652-65-7]
[5672-83-3]
27025-24-7 [RN]
4652-65-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00191089 [DBID]
MFCD00191090 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 510.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 262.6±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 232.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  2208
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7090.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0615
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.3220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7350
 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):  0.00108 Pa (8.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  32.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0911 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9574 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.49
      Log Koc:  1.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.704E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.655  days   
  Kb Half-Life at pH 7:       3.276  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+011  hours   (9.593E+009 days)
    Half-Life from Model Lake : 2.512E+012  hours   (1.046E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.04e-007       9.18         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr




                    

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