ChemSpider 2D Image | 2-[4-(4-Cyclohexyl-phenyl)-thiazol-2-yl]-3-(2,5-dimethoxy-phenyl)-acrylonitrile | C26H26N2O2S

2-[4-(4-Cyclohexyl-phenyl)-thiazol-2-yl]-3-(2,5-dimethoxy-phenyl)-acrylonitrile

  • Molecular FormulaC26H26N2O2S
  • Average mass430.562 Da
  • Monoisotopic mass430.171509 Da
  • ChemSpider ID4785377

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(4-Cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[4-(4-Cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-[4-(4-Cyclohexylphényl)-1,3-thiazol-2-yl]-3-(2,5-diméthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
2-[4-(4-Cyclohexyl-phenyl)-thiazol-2-yl]-3-(2,5-dimethoxy-phenyl)-acrylonitrile
2-Thiazoleacetonitrile, 4-(4-cyclohexylphenyl)-α-[(2,5-dimethoxyphenyl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
(E)-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
329909-69-5 [RN]
NOWYLIOCAIBKMQ-HYARGMPZSA-N

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

AE-848/37125130 [DBID]
ZINC08400541 [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: 621.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.5±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.00
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 67172.18
ACD/KOC (pH 5.5): 99283.96
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 67174.17
ACD/KOC (pH 7.4): 99286.91
Polar Surface Area: 83 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 363.1±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  0.0005725
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020736 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 :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1681
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   3.2470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4854
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  1.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4143 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.046E+006
      Log Koc:  6.703 

 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 = 4.337 (BCF = 2.174e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+010  hours   (4.775E+008 days)
    Half-Life from Model Lake :  1.25E+011  hours   (5.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00173         4.2          1000       
   Water     1.22            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

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