ChemSpider 2D Image | (2E)-3-(3,4-Dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile | C21H18N2O3S

(2E)-3-(3,4-Dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC21H18N2O3S
  • Average mass378.444 Da
  • Monoisotopic mass378.103821 Da
  • ChemSpider ID4491274

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(3,4-Dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-(3,4-Diméthoxyphényl)-2-[4-(4-méthoxyphényl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(3,4-dimethoxyphenyl)methylene]-4-(4-methoxyphenyl)-, (αE)- [ACD/Index Name]
(2E)-3-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-(3,4-dimethoxyphenyl)-2-(4-(4-methoxyphenyl)thiazol-2-yl)acrylonitrile
3-(3,4-DIMETHOXYPHENYL)-2-(4-(4-METHOXYPHENYL)-1,3-THIAZOL-2-YL)ACRYLONITRILE
3-(3,4-Dimethoxy-phenyl)-2-[4-(4-methoxy-phenyl)-thiazol-2-yl]-acrylonitrile
313687-66-0 [RN]
MFCD00807584 [MDL number]

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

BAS 00989765 [DBID]
ZINC04071222 [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: 577.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 513.44
    ACD/KOC (pH 5.5): 3032.26
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 513.46
    ACD/KOC (pH 7.4): 3032.39
    Polar Surface Area: 93 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 305.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.7229
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20897 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 :   3.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2701
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.4679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3168
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2945
 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):  5.37E-007 Pa (4.03E-009 mm Hg)
  Log Koa (Koawin est  ): 16.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5298 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.181E+005
      Log Koc:  5.621 

 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 = 2.451 (BCF = 282.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.651E+011  hours   (1.521E+010 days)
    Half-Life from Model Lake : 3.982E+012  hours   (1.659E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.81e-006       4.06         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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