Found 1 result

Search term: CXBTVODIJNACMY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[(2-Nitrophenyl)amino]-1,3-thiazol-4(5H)-one | C9H7N3O3S

2-[(2-Nitrophenyl)amino]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC9H7N3O3S
  • Average mass237.235 Da
  • Monoisotopic mass237.020813 Da
  • ChemSpider ID2211869

More details:

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

(2Z)-2-[(2-nitrophenyl)imino]-1,3-thiazolidin-4-one
2-[(2-Nitrophenyl)amino]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2-Nitrophenyl)amino]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2-Nitrophényl)amino]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 2-[(2-nitrophenyl)amino]- [ACD/Index Name]
4-thiazolidinone, 2-[(2-nitrophenyl)imino]-, (2Z)-
692270-68-1 [RN]
2-((2-Nitrophenyl)imino)thiazolidin-4-one
2-(2-nitroanilino)-1,3-thiazol-4-one
2-[(2-nitrophenyl)azamethylene]-1,3-thiazolidin-4-one
More...

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

SDCCGMLS-0065046.P001 [DBID]
ZINC04949367 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 399.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.3±28.4 °C
    Index of Refraction: 1.741
    Molar Refractivity: 59.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 151.08
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.78
    ACD/KOC (pH 7.4): 151.08
    Polar Surface Area: 113 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 74.7±7.0 dyne/cm
    Molar Volume: 147.1±7.0 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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.61E-006 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):  2874
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9530.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0958
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2863
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1575
 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):  0.000615 Pa (4.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5283 E-12 cm3/molecule-sec
      Half-Life =     1.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1466
      Log Koc:  3.166 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.272E+009  hours   (3.03E+008 days)
    Half-Life from Model Lake : 7.934E+010  hours   (3.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.04e-006       24.4         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement