ChemSpider 2D Image | XJ2800000 | C3H3N3O2S

XJ2800000

  • Molecular FormulaC3H3N3O2S
  • Average mass145.140 Da
  • Monoisotopic mass144.994598 Da
  • ChemSpider ID8173

More details:

Featured data source
The Merck Index Online

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

5-Nitro-2-thiazolamine
121-66-4 [RN]
204-490-9 [EINECS]
2-Amino-5-nitrothiazole
2-Thiazolamine, 5-nitro- [ACD/Index Name]
5-Nitro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-Nitro-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-Nitro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-nitro-2-thiazolylamin
5-nitrothiazol-2-amine
More...

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

1GR77A37Z5 [DBID]
MFCD00005326 [DBID]
133507_ALDRICH [DBID]
AB-601/30915001 [DBID]
AI3-50030 [DBID]
AIDS167516 [DBID]
AIDS-167516 [DBID]
BRN 0126797 [DBID]
CCRIS 37 [DBID]
CCRIS 4693 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      greenish yellow, to orange or brown powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong acids,strong oxidizing agents, acid chlorides, acid anhydrides. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-MUS LD50 200 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      26-36/37 Alfa Aesar B21335
      36/37/38-40 Alfa Aesar B21335
      H351-H315-H319-H335 Alfa Aesar B21335
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar B21335
      This material is not a known human carcinogen, but does actas a carcinogen in some animal experiments. It should therefore behandled with caution and treated as a possible carcinogen. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21335
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B21335
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 345.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.5±20.4 °C
Index of Refraction: 1.705
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 56.46
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 56.47
Polar Surface Area: 113 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 86.3±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) =  0.64
    Log Kow (Exper. database match) =  0.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-005  (Modified Grain method)
    MP  (exp database):  202 dec deg C
    Subcooled liquid VP: 0.00372 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):  6344
       log Kow used: 0.83 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1419e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (exp database)
  Log Kaw used:  -9.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1397
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0567
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  0.496 Pa (0.00372 mm Hg)
  Log Koa (Koawin est  ): 10.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-006 
       Octanol/air (Koa) model:  0.0076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000218 
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2004 E-12 cm3/molecule-sec
      Half-Life =    53.369 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28
      Log Koc:  1.447 

 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: 0.83 (expkow database)

 Volatilization from Water:
    Henry LC:  5.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+008  hours   (5.504E+006 days)
    Half-Life from Model Lake : 1.441E+009  hours   (6.004E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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-005        1.28e+003    1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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