ChemSpider 2D Image | (2-Phenyl-1,3-thiazol-4-yl)acetonitrile | C11H8N2S

(2-Phenyl-1,3-thiazol-4-yl)acetonitrile

  • Molecular FormulaC11H8N2S
  • Average mass200.260 Da
  • Monoisotopic mass200.040817 Da
  • ChemSpider ID194462

More details:

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

(2-Phenyl-1,3-thiazol-4-yl)acetonitril [German] [ACD/IUPAC Name]
(2-Phenyl-1,3-thiazol-4-yl)acetonitrile [ACD/IUPAC Name]
(2-Phényl-1,3-thiazol-4-yl)acétonitrile [French] [ACD/IUPAC Name]
16441-25-1 [RN]
2-(2-phenyl-1,3-thiazol-4-yl)acetonitrile
4-Thiazoleacetonitrile, 2-phenyl- [ACD/Index Name]
2-(2-Phenylthiazol-4-yl)acetonitrile
20072-25-7 [RN]
MFCD00726791 [MDL number]

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

NSC11896 [DBID]
ZINC01718645 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±25.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.20
    ACD/KOC (pH 5.5): 436.18
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.20
    ACD/KOC (pH 7.4): 436.18
    Polar Surface Area: 65 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 163.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  244.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0873
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4743
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.00951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5346 E-12 cm3/molecule-sec
      Half-Life =     2.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3707
      Log Koc:  3.569 

 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 = 1.091 (BCF = 12.34)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.137E+006  hours   (2.557E+005 days)
    Half-Life from Model Lake : 6.695E+007  hours   (2.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00118         56.6         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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