ChemSpider 2D Image | 3-[(3-Nitro-2-pyridinyl)disulfanyl]-L-alanine | C8H9N3O4S2

3-[(3-Nitro-2-pyridinyl)disulfanyl]-L-alanine

  • Molecular FormulaC8H9N3O4S2
  • Average mass275.305 Da
  • Monoisotopic mass275.003448 Da
  • ChemSpider ID117548

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(3-Nitro-2-pyridinyl)disulfanyl]-L-alanin [German] [ACD/IUPAC Name]
3-[(3-Nitro-2-pyridinyl)disulfanyl]-L-alanine [ACD/IUPAC Name]
3-[(3-Nitro-2-pyridinyl)disulfanyl]-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[(3-nitro-2-pyridinyl)dithio]- [ACD/Index Name]
(2R)-2-amino-3-(3-nitropyridin-2-yl)disulfanylpropanoic acid
(R)-2-Amino-3-((3-nitropyridin-2-yl)disulfanyl)propanoic acid
3-[(3-nitropyridin-2-yl)disulfanyl]-l-alanine
79546-55-7 [RN]
L-Alanine, 3-((3-nitro-2-pyridinyl)dithio)-
Npys-cysteine
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 470.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.1±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 92.7±5.0 dyne/cm
Molar Volume: 171.2±5.0 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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-012  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  3700
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27889 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 :   9.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -13.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0901
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2010
 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):  1.12E-006 Pa (8.43E-009 mm Hg)
  Log Koa (Koawin est  ): 11.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  0.0483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.4227 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.269 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.842E+011  hours   (4.101E+010 days)
    Half-Life from Model Lake : 1.074E+013  hours   (4.474E+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       3.54e-006       0.942        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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