ChemSpider 2D Image | 5-Nitrotryptophan | C11H11N3O4

5-Nitrotryptophan

  • Molecular FormulaC11H11N3O4
  • Average mass249.223 Da
  • Monoisotopic mass249.074951 Da
  • ChemSpider ID2657508

More details:

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

2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid
5-Nitrotryptophan [German] [ACD/IUPAC Name]
5-Nitrotryptophan [ACD/IUPAC Name]
5-Nitrotryptophane [French] [ACD/IUPAC Name]
6525-46-8 [RN]
Tryptophan, 5-nitro- [ACD/Index Name]
[6525-46-8] [RN]
5-NITRO-DL-TRYPTOPHAN
DL-2-Amino-3-(5-nitroindolyl)propionic acid
H-5-Nitro-DL-Trp-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_004432 [DBID]
NSC58612 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 277.2±30.1 °C
    Index of Refraction: 1.727
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 84.8±3.0 dyne/cm
    Molar Volume: 161.7±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  1308
       log Kow used: -1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.55 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 :   7.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -14.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6050
   Biowin2 (Non-Linear Model)     :   0.3299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0759
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3167
 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):  7.39E-006 Pa (5.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3134 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.2
      Log Koc:  2.629 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+013  hours   (4.925E+011 days)
    Half-Life from Model Lake : 1.289E+014  hours   (5.373E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.1e-008        3.81         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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