ChemSpider 2D Image | 2-[4-(4-Chlorophenyl)-1,3-thiazol-2(3H)-ylidene]-4-(dibutylamino)-3-oxobutanenitrile | C21H26ClN3OS

2-[4-(4-Chlorophenyl)-1,3-thiazol-2(3H)-ylidene]-4-(dibutylamino)-3-oxobutanenitrile

  • Molecular FormulaC21H26ClN3OS
  • Average mass403.969 Da
  • Monoisotopic mass403.148499 Da
  • ChemSpider ID5198903

More details:

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

2-[4-(4-Chlorophenyl)-1,3-thiazol-2(3H)-ylidene]-4-(dibutylamino)-3-oxobutanenitrile [ACD/IUPAC Name]
2-[4-(4-Chlorophényl)-1,3-thiazol-2(3H)-ylidène]-4-(dibutylamino)-3-oxobutanenitrile [French] [ACD/IUPAC Name]
2-[4-(4-Chlorphenyl)-1,3-thiazol-2(3H)-yliden]-4-(dibutylamino)-3-oxobutannitril [German] [ACD/IUPAC Name]
Butanenitrile, 2-[4-(4-chlorophenyl)-2(3H)-thiazolylidene]-4-(dibutylamino)-3-oxo- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 108.85
ACD/KOC (pH 5.5): 394.30
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2162.86
ACD/KOC (pH 7.4): 7834.90
Polar Surface Area: 81 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 339.9±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.02073
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.359E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0401
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9236
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  2.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9746 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.108750 E-17 cm3/molecule-sec
      Half-Life =     0.543 Days (at 7E11 mol/cm3)
      Half-Life =     13.043 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.749E+004
      Log Koc:  4.989 

 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 = 4.609 (BCF = 4.062e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.309E+008  hours   (3.045E+007 days)
    Half-Life from Model Lake : 7.974E+009  hours   (3.322E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0013          1.04         1000       
   Water     1.87            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 3.87e+003 hr

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