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Search term: MF = 'C_{28}H_{24}N_{2}O_{2}S'
ChemSpider 2D Image | 2-(4-Biphenyl-4-yl-thiazol-2-yl)-3-(2,4-diethoxy-phenyl)-acrylonitrile | C28H24N2O2S

2-(4-Biphenyl-4-yl-thiazol-2-yl)-3-(2,4-diethoxy-phenyl)-acrylonitrile

  • Molecular FormulaC28H24N2O2S
  • Average mass452.567 Da
  • Monoisotopic mass452.155853 Da
  • ChemSpider ID4688993

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(4-Biphenylyl)-1,3-thiazol-2-yl]-3-(2,4-diethoxyphenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[4-(4-Biphenylyl)-1,3-thiazol-2-yl]-3-(2,4-diethoxyphenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-[4-(4-Biphénylyl)-1,3-thiazol-2-yl]-3-(2,4-diéthoxyphényl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-[4-(Biphenyl-4-yl)-1,3-thiazol-2-yl]-3-(2,4-diethoxyphenyl)acrylonitrile
2-(4-Biphenyl-4-yl-thiazol-2-yl)-3-(2,4-diethoxy-phenyl)-acrylonitrile
2-Thiazoleacetonitrile, 4-[1,1'-biphenyl]-4-yl-α-[(2,4-diethoxyphenyl)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-[4-(biphenyl-4-yl)-1,3-thiazol-2-yl]-3-(2,4-diethoxyphenyl)prop-2-enenitrile

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

BAS 01279795 [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: 673.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.4±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.00
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 80870.87
ACD/KOC (pH 5.5): 113389.80
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80873.27
ACD/KOC (pH 7.4): 113393.16
Polar Surface Area: 83 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 380.2±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.0004782
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016895 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 :   7.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -12.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2310
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0224  (months      )
   Biowin4 (Primary Survey Model) :   3.2887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0405
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0110
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  1.57E+007 
   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 = 226.2508 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  1.717E+007
      Log Koc:  7.235 

 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 = 4.434 (BCF = 2.717e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+011  hours   (7.279E+009 days)
    Half-Life from Model Lake : 1.906E+012  hours   (7.941E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0019          1.08         1000       
   Water     1.27            1.44e+003    1000       
   Soil      40.5            2.88e+003    1000       
   Sediment  58.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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