ChemSpider 2D Image | pro-trp | C16H19N3O3

pro-trp

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID5730883

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

35310-39-5 [RN]
H-PRO-TRP-OH
L-Prolyl-L-tryptophan [ACD/IUPAC Name]
L-Prolyl-L-tryptophan [German] [ACD/IUPAC Name]
L-Prolyl-L-tryptophane [French] [ACD/IUPAC Name]
L-Tryptophan, L-prolyl- [ACD/Index Name]
pro-trp
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
[35310-39-5] [RN]
L-Pro-L-Trp
More...

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

ZINC04899457 [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: 649.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.7±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 226.0±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-010 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):  838.3
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7897e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -17.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0954
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7932  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4531
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  6.11E+005 
   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 = 298.7679 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.776 Min
   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    :  2239
      Log Koc:  3.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.517E+015  hours   (1.882E+014 days)
    Half-Life from Model Lake : 4.928E+016  hours   (2.053E+015 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       8.29e-008       0.859        1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 638 hr

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