ChemSpider 2D Image | n-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol | C26H33N3O5

n-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol

  • Molecular FormulaC26H33N3O5
  • Average mass467.557 Da
  • Monoisotopic mass467.242035 Da
  • ChemSpider ID4883307

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Prolinamide, N-[(phenylmethoxy)carbonyl]-L-alanyl-N-[(1S,2R)-2-hydroxy-1-(phenylmethyl)propyl]- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S,3R)-3-hydroxy-1-phenyl-2-butanyl]-L-prolinamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S,3R)-3-hydroxy-1-phenyl-2-butanyl]-L-prolinamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S,3R)-3-hydroxy-1-phényl-2-butanyl]-L-prolinamide [French] [ACD/IUPAC Name]
n-benzyloxycarbonyl-ala-pro-3-amino-4-phenyl-butan-2-ol
1BH
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 752.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 408.9±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 127.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.47
ACD/KOC (pH 5.5): 983.30
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.45
ACD/KOC (pH 7.4): 983.18
Polar Surface Area: 108 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 382.5±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-018  (Modified Grain method)
    Subcooled liquid VP: 2.69E-015 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):  49.56
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2039.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -18.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4944
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1399  (months      )
   Biowin4 (Primary Survey Model) :   3.8483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4167
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7912
 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):  3.59E-013 Pa (2.69E-015 mm Hg)
  Log Koa (Koawin est  ): 20.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+006 
       Octanol/air (Koa) model:  3.1E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1400 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.118 (BCF = 0.7628)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+017  hours   (6.851E+015 days)
    Half-Life from Model Lake : 1.794E+018  hours   (7.473E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.59e-005       3.12         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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