ChemSpider 2D Image | 3-[(3-Chloro-4-fluorophenyl)amino]-2-[4-(4-isobutylphenyl)-1,3-thiazol-2-yl]acrylonitrile | C22H19ClFN3S

3-[(3-Chloro-4-fluorophenyl)amino]-2-[4-(4-isobutylphenyl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC22H19ClFN3S
  • Average mass411.923 Da
  • Monoisotopic mass411.097229 Da
  • ChemSpider ID3065417

More details:

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

2-Thiazoleacetonitrile, α-[[(3-chloro-4-fluorophenyl)amino]methylene]-4-[4-(2-methylpropyl)phenyl]- [ACD/Index Name]
3-[(3-Chlor-4-fluorphenyl)amino]-2-[4-(4-isobutylphenyl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
3-[(3-Chloro-4-fluorophenyl)amino]-2-[4-(4-isobutylphenyl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
3-[(3-Chloro-4-fluorophényl)amino]-2-[4-(4-isobutylphényl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40002.40
ACD/KOC (pH 5.5): 68510.37
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40002.40
ACD/KOC (pH 7.4): 68510.37
Polar Surface Area: 77 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 321.4±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-009 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):  0.006559
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088851 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -11.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3831  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1278
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  1.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7543 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.429E+006
      Log Koc:  6.155 

 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 = 4.106 (BCF = 1.276e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+010  hours   (5.557E+008 days)
    Half-Life from Model Lake : 1.455E+011  hours   (6.062E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       4.31e-005       8.63         1000       
   Water     0.967           4.32e+003    1000       
   Soil      57.6            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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