Found 6 results

Search term: CGHKPCWBDXTENE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2-{(2Z)-2-[(3E)-4-(4-Methoxyphenyl)-3-buten-2-ylidene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid | C16H17N3O4S

(2-{(2Z)-2-[(3E)-4-(4-Methoxyphenyl)-3-buten-2-ylidene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid

  • Molecular FormulaC16H17N3O4S
  • Average mass347.389 Da
  • Monoisotopic mass347.093964 Da
  • ChemSpider ID21264045

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-{(2Z)-2-[(3E)-4-(4-Methoxyphenyl)-3-buten-2-yliden]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
(2-{(2Z)-2-[(3E)-4-(4-Methoxyphenyl)-3-buten-2-ylidene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid [ACD/IUPAC Name]
[(2E)-4-Hydroxy-2-{(2Z)-[(3E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]hydrazono}-2,5-dihydro-1,3-thiazol-5-yl]acetic acid
5-Thiazoleacetic acid, 2,5-dihydro-4-hydroxy-2-[(2Z)-2-[(2E)-3-(4-methoxyphenyl)-1-methyl-2-propen-1-ylidene]hydrazinylidene]-, (2E)- [ACD/Index Name]
Acide (2-{(2Z)-2-[(3E)-4-(4-méthoxyphényl)-3-butén-2-ylidène]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acétique [French] [ACD/IUPAC Name]
(4-Hydroxy-2-{[3-(4-methoxy-phenyl)-1-methyl-allylidene]-hydrazono}-2,5-dihydro-thiazol-5-yl)-acetic acid
[(2E)-4-hydroxy-2-{(2Z)-[(3E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]hydrazinylidene}-2,5-dihydro-1,3-thiazol-5-yl]acetic acid
2-[(2E)-4-HYDROXY-2-[(Z)-[(E)-4-(4-METHOXYPHENYL)BUT-3-EN-2-YLIDENE]HYDRAZINYLIDENE]-5H-1,3-THIAZOL-5-YL]ACETIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 606.3±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.5±33.2 °C
Index of Refraction: 1.628
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 258.4±7.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.9328
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -15.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7868
   Biowin2 (Non-Linear Model)     :   0.7245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8092  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5784
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 20.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  1.79E+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 =  95.4873 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.0873 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.344 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.245 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 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    :  318.8
      Log Koc:  2.504 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+014  hours   (1.491E+013 days)
    Half-Life from Model Lake : 3.903E+015  hours   (1.626E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       7.73e-007       2.44         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement