ChemSpider 2D Image | (4E)-3-Hydroxy-4-(1,3-thiazol-2-ylhydrazono)-2,5-cyclohexadien-1-one | C9H7N3O2S

(4E)-3-Hydroxy-4-(1,3-thiazol-2-ylhydrazono)-2,5-cyclohexadien-1-one

  • Molecular FormulaC9H7N3O2S
  • Average mass221.236 Da
  • Monoisotopic mass221.025894 Da
  • ChemSpider ID7845590
  • Double-bond stereo - Double-bond stereo


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

(4E)-3-Hydroxy-4-(1,3-thiazol-2-ylhydrazono)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4E)-3-Hydroxy-4-(1,3-thiazol-2-ylhydrazono)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4E)-3-Hydroxy-4-(1,3-thiazol-2-ylhydrazono)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-, 1-[2-(2-thiazolyl)hydrazone], (1E)- [ACD/Index Name]
(4E)-3-hydroxy-4-(1,3-thiazol-2-ylhydrazinylidene)cyclohexa-2,5-dien-1-one
(4E)-3-HYDROXY-4-[2-(1,3-THIAZOL-2-YL)HYDRAZIN-1-YLIDENE]CYCLOHEXA-2,5-DIEN-1-ONE
1,3-Benzenediol, 4-(2-thiazolylazo)-
2246-46-0 [RN]
4-(2-THIAZOLYLAZO)RESORCINOL
4-(thiazol-2-ylazo)resorcinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 298197 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 402.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 197.4±31.5 °C
Index of Refraction: 1.734
Molar Refractivity: 57.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.14
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 67.8±7.0 dyne/cm
Molar Volume: 143.7±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  1.467e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3234.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8078
   Biowin2 (Non-Linear Model)     :   0.6299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3678
   Biowin6 (MITI Non-Linear Model):   0.1548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1655
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4637 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.443E+012  hours   (2.268E+011 days)
    Half-Life from Model Lake : 5.938E+013  hours   (2.474E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.26e-008       3.39         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr




                    

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