ChemSpider 2D Image | tl-3-093 | C25H33N3O5

tl-3-093

  • Molecular FormulaC25H33N3O5
  • Average mass455.547 Da
  • Monoisotopic mass455.242035 Da
  • ChemSpider ID392362

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Valinamide, N-[(phenylmethoxy)carbonyl]-L-alanyl-N-[(1S)-2-hydroxy-1-(phenylmethyl)ethyl]- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-valinamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-valinamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-L-alanyl-N-[(2S)-1-hydroxy-3-phényl-2-propanyl]-L-valinamide [French] [ACD/IUPAC Name]
tl-3-093
[[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE
3TL
Benzyl [(1s,4s,7s,8r,9r,10s,13s,16s)-7,10-Dibenzyl-8,9-Dihydroxy-1,16-Dimethyl-4,13-Bis(1-Methylethyl)-2,5,12,15,18-Pentaoxo-20-Phenyl-19-Oxa-3,6,11,14,17-Pentaazaicos-1-Yl]carbamate
benzyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamate
IH4
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 749.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 407.2±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.62
ACD/KOC (pH 5.5): 812.95
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.58
ACD/KOC (pH 7.4): 812.64
Polar Surface Area: 117 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 387.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-019  (Modified Grain method)
    Subcooled liquid VP: 5.06E-016 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):  18.11
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4016.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -18.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5001
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1665  (months      )
   Biowin4 (Primary Survey Model) :   3.8657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4535
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6901
 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):  6.75E-014 Pa (5.06E-016 mm Hg)
  Log Koa (Koawin est  ): 20.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+007 
       Octanol/air (Koa) model:  1.2E+008 
   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 =  71.8977 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 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    :  3.038E+004
      Log Koc:  4.483 

 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 = 0.345 (BCF = 2.215)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+017  hours   (6.55E+015 days)
    Half-Life from Model Lake : 1.715E+018  hours   (7.145E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0002          3.57         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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