ChemSpider 2D Image | 3,5-Dinitro-tyr-oh | C9H9N3O7

3,5-Dinitro-tyr-oh

  • Molecular FormulaC9H9N3O7
  • Average mass271.184 Da
  • Monoisotopic mass271.044037 Da
  • ChemSpider ID388976

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
(S)-2-Amino-3-(4-hydroxy-3,5-dinitrophenyl)propionic acid [ACD/IUPAC Name]
17360-11-1 [RN]
3,5-Dinitro-tyr-oh
3,5-Dinitrotyrosin [German] [ACD/IUPAC Name]
3,5-dinitrotyrosine [ACD/IUPAC Name]
3,5-Dinitrotyrosine [French] [ACD/IUPAC Name]
Tyrosine, 3,5-dinitro- [ACD/Index Name]
(S)-2-Amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid
26771-10-8 [RN]
More...

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

C03225 [DBID]
CHEBI:28275 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 452.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 94.8±3.0 dyne/cm
Molar Volume: 159.6±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  3225
       log Kow used: -1.55 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8330 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1434.7 mg/L
    Wat Sol (Exper. database match) =  8330.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.673E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -13.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4054
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2811
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3742
 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):  6.25E-007 Pa (4.69E-009 mm Hg)
  Log Koa (Koawin est  ): 12.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4780 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.6
      Log Koc:  2.129 

 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+012  hours   (6.511E+010 days)
    Half-Life from Model Lake : 1.705E+013  hours   (7.103E+011 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       3.88e-006       6.5          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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