ChemSpider 2D Image | (2E)-3-(2,5-Dimethoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile | C23H16N2O4S

(2E)-3-(2,5-Dimethoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile

  • Molecular FormulaC23H16N2O4S
  • Average mass416.449 Da
  • Monoisotopic mass416.083069 Da
  • ChemSpider ID4665551
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,5-Dimethoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(2,5-Dimethoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-(2,5-Diméthoxyphényl)-2-[4-(2-oxo-2H-chromén-3-yl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(2,5-dimethoxyphenyl)methylene]-4-(2-oxo-2H-1-benzopyran-3-yl)-, (αE)- [ACD/Index Name]
(2E)-3-(2,5-dimethoxyphenyl)-2-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
330181-07-2 [RN]
c23h16n2o4s
DORYDPTZDXHCOH-CXUHLZMHSA-N

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

AE-848/37018160 [DBID]
BAS 00835160 [DBID]
ZINC08400437 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 662.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.5±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 689.44
ACD/KOC (pH 5.5): 3744.53
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 689.45
ACD/KOC (pH 7.4): 3744.56
Polar Surface Area: 110 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 306.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-011 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):  0.459
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -14.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2943
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2205  (months      )
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3580
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2943
 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):  6.99E-009 Pa (5.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  1.7E+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 =  66.5942 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.459999 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.039 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    :  1.204E+005
      Log Koc:  5.081 

 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 = 2.417 (BCF = 261.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+013  hours   (1.257E+012 days)
    Half-Life from Model Lake : 3.291E+014  hours   (1.371E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       5.6e-006        0.819        1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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