ChemSpider 2D Image | (4R)-5-(Benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid | C20H21NO6

(4R)-5-(Benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid

  • Molecular FormulaC20H21NO6
  • Average mass371.384 Da
  • Monoisotopic mass371.136902 Da
  • ChemSpider ID5381150
  • defined stereocentres - 1 of 1 defined stereocentres


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

(4R)-5-(Benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
(4R)-5-(Benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
D-Glutamic acid, N-[(phenylmethoxy)carbonyl]-, 1-(phenylmethyl) ester [ACD/Index Name]
(4R)-4-[benzyloxycarbonyl]-4-[(phenylmethoxy)carbonylamino]butanoic acid
(4S)-5-(Benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
(R)-5-(Benzyloxy)-4-(((benzyloxy)carbonyl)amino)-5-oxopentanoic acid
3705-42-8 [RN]
65706-99-2 [RN]
Cbz-D-Glu-OBzl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96125_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 26.40
ACD/KOC (pH 5.5): 174.88
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.78
Polar Surface Area: 102 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 292.8±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  10.1
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.225E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -13.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1533
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8806  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5482
 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):  8.96E-006 Pa (6.72E-008 mm Hg)
  Log Koa (Koawin est  ): 17.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  6.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7103 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2232
      Log Koc:  3.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.548E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.354  years  
  Kb Half-Life at pH 7:      33.539  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+012  hours   (1.332E+011 days)
    Half-Life from Model Lake : 3.487E+013  hours   (1.453E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.11e-007       9.61         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.823           3.24e+003    0          
     Persistence Time: 786 hr




                    

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