ChemSpider 2D Image | 2,2-Diethyl-4-({3-[(E)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phenyl}amino)-4-oxobutanoic acid | C22H28N2O3S

2,2-Diethyl-4-({3-[(E)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID4943838

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2-Diethyl-4-({3-[(E)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
2,2-Diethyl-4-({3-[(E)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 2,2-diéthyl-4-({3-[(E)-2-(4-isopropyl-1,3-thiazol-2-yl)vinyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-diethyl-4-[[3-[(E)-2-[4-(1-methylethyl)-2-thiazolyl]ethenyl]phenyl]amino]-4-oxo- [ACD/Index Name]
140646-80-6 [RN]
2,2-Diethyl-3'-(2-(2-(4-isopropyl)thiazolyl)ethenyl)succinanilic acid
2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
Butanoic acid, 2,2-diethyl-4-((3-(2-(4-(1-methylethyl)-2-thiazolyl)ethenyl)phenyl)amino)-4-oxo-, (E)-
Butanoic acid, 2,2-diethyl-4-(3-(2-(4-(1-methylethyl)-2-thiazolyl)ethenyl)amino)-4-oxo-, (E)-
Butanoic acid,2,2-diethyl-4-[[3-[(1E)-2-[4-(1-methylethyl)-2-thiazolyl]ethenyl]phenyl]amino]-4-oxo-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mci 826 [DBID]
Mci-826 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 269.10
    ACD/KOC (pH 5.5): 1015.70
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 4.24
    ACD/KOC (pH 7.4): 16.01
    Polar Surface Area: 108 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 332.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.04239
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -15.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.3797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8251
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 21.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  4.9E+008 
   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 =  77.4845 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.0845 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.244E+004
      Log Koc:  4.351 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+014  hours   (8.124E+012 days)
    Half-Life from Model Lake : 2.127E+015  hours   (8.862E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       2.25e-007       1.32         1000       
   Water     4.49            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  40.6            8.1e+003     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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