ChemSpider 2D Image | 4-(2-Aminothiazol-4-yl)benzonitrile | C10H7N3S

4-(2-Aminothiazol-4-yl)benzonitrile

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID1544465

More details:

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

4-(2-Amino-1,3-thiazol-4-yl)benzonitril [German] [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)benzonitrile [ACD/IUPAC Name]
4-(2-Amino-1,3-thiazol-4-yl)benzonitrile [French] [ACD/IUPAC Name]
4-(2-Aminothiazol-4-yl)benzonitrile
436151-85-8 [RN]
Benzonitrile, 4-(2-amino-4-thiazolyl)- [ACD/Index Name]
[436151-85-8] [RN]
2-Amino-4-(4-cyanophenyl)-1,3-thiazole
2-Amino-4-(4-cyanophenyl)thiazole
3-(2-Amino-4-thiazolyl)benzonitrile
More...

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

CCRIS 4693 [DBID]
IFLab1_005582 [DBID]
ZINC02455283 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H54861
      26-36/37 Alfa Aesar H54861
      26-36/37-60 Alfa Aesar H54861
      H302-H315-H319-H335 Alfa Aesar H54861
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54861
      Warning Alfa Aesar H54861
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H54861

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.7±28.0 °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: 220.3±24.0 °C
Index of Refraction: 1.683
Molar Refractivity: 55.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.83
ACD/KOC (pH 5.5): 177.76
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.00
ACD/KOC (pH 7.4): 180.88
Polar Surface Area: 91 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 146.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.89E-005 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):  350.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  823.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.547E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 12.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5339 E-12 cm3/molecule-sec
      Half-Life =     3.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544
      Log Koc:  2.736 

 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 = 0.945 (BCF = 8.82)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.306E+008  hours   (3.461E+007 days)
    Half-Life from Model Lake : 9.061E+009  hours   (3.775E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       9.62e-006       72.6         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

Click to predict properties on the Chemicalize site


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