Found 1 result

Search term: GVEJZEYQGIOTNB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-(4-Methyl-3-nitrophenyl)-1,3-thiazol-2-amine | C10H9N3O2S

4-(4-Methyl-3-nitrophenyl)-1,3-thiazol-2-amine

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID2040710

More details:

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

2-Thiazolamine, 4-(4-methyl-3-nitrophenyl)- [ACD/Index Name]
4-(4-Methyl-3-nitrophenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(4-Methyl-3-nitrophenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(4-Méthyl-3-nitrophényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(4-Methyl-3-nitrophenyl)thiazol-2-amine
4-(4-methyl-3-nitrophenyl)-thiazol-2-ylamine
4-(4-Methyl-3-nitrophenyl)thiazol-2-ylamine
4-(4-Methyl-3-nitro-phenyl)-thiazol-2-ylamine
5334-39-4 [RN]
675602-95-6 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02573674 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 441.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±25.4 °C
    Index of Refraction: 1.673
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.71
    ACD/KOC (pH 5.5): 402.57
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.05
    ACD/KOC (pH 7.4): 407.02
    Polar Surface Area: 113 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 167.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  34.78
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  390.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -10.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1514
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2587
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4093
 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):  0.000804 Pa (6.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5263 E-12 cm3/molecule-sec
      Half-Life =     3.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1749
      Log Koc:  3.243 

 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 = 1.575 (BCF = 37.61)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+009  hours   (8.26E+007 days)
    Half-Life from Model Lake : 2.163E+010  hours   (9.011E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.09e-006       72.8         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement