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ChemSpider 2D Image | N~2~-[(2-Nitrophenyl)sulfanyl]asparagine | C10H11N3O5S

N2-[(2-Nitrophenyl)sulfanyl]asparagine

  • Molecular FormulaC10H11N3O5S
  • Average mass285.276 Da
  • Monoisotopic mass285.041931 Da
  • ChemSpider ID2066837

More details:

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

Asparagine, N2-[(2-nitrophenyl)thio]- [ACD/Index Name]
N2-[(2-Nitrophenyl)sulfanyl]asparagin [German] [ACD/IUPAC Name]
N2-[(2-Nitrophenyl)sulfanyl]asparagine [ACD/IUPAC Name]
N2-[(2-Nitrophényl)sulfanyl]asparagine [French] [ACD/IUPAC Name]
2-(2-Nitro-phenylsulfanylamino)-succinamic acid
3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid
4-amino-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
N2-[(2-nitrophenyl)thio]asparagine

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

EU-0002027 [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: 593.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 312.4±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 68.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.33
    ACD/LogD (pH 7.4): -2.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 164 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 81.5±5.0 dyne/cm
    Molar Volume: 185.3±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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  5484
       log Kow used: -1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -16.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5895
   Biowin2 (Non-Linear Model)     :   0.4461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0153
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2807
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7256 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.8
      Log Koc:  2.045 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+015  hours   (6.7E+013 days)
    Half-Life from Model Lake : 1.754E+016  hours   (7.309E+014 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       6.13e-010       4.45         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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