ChemSpider 2D Image | 7-(Benzyloxy)tryptophan | C18H18N2O3

7-(Benzyloxy)tryptophan

  • Molecular FormulaC18H18N2O3
  • Average mass310.347 Da
  • Monoisotopic mass310.131744 Da
  • ChemSpider ID2017192

More details:

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

2-Amino-3-(7-(benzyloxy)-1H-indol-3-yl)propanoic acid
66866-40-8 [RN]
7-(Benzyloxy)tryptophan [German] [ACD/IUPAC Name]
7-(Benzyloxy)tryptophan [ACD/IUPAC Name]
7-(Benzyloxy)tryptophane [French] [ACD/IUPAC Name]
Tryptophan, 7-(phenylmethoxy)- [ACD/Index Name]
[66866-40-8] [RN]
2-amino-3-(7-phenylmethoxy-1H-indol-3-yl)propanoic acid
2-amino-3-[7-(benzyloxy)-1H-indol-3-yl]propanoic acid
7-(Benzyloxy)-DL-tryptophan
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 294.6±30.1 °C
    Index of Refraction: 1.683
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.53
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 88 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 234.6±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 2.62E-009 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):  29.75
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7481 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 :   9.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -14.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1410
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4425
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.8550 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+004
      Log Koc:  4.032 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+013  hours   (4.543E+011 days)
    Half-Life from Model Lake : 1.189E+014  hours   (4.956E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.82e-006       1.03         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

    Click to predict properties on the Chemicalize site


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