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Search term: IATLBPPKOUZGPP-OQLLNIDSSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-[(E)-(1,3-Benzothiazol-2-ylhydrazono)methyl]phenol | C14H11N3OS

4-[(E)-(1,3-Benzothiazol-2-ylhydrazono)methyl]phenol

  • Molecular FormulaC14H11N3OS
  • Average mass269.322 Da
  • Monoisotopic mass269.062286 Da
  • ChemSpider ID11683898
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(E)-(1,3-Benzothiazol-2-ylhydrazono)methyl]phenol [ACD/IUPAC Name]
4-[(E)-(1,3-Benzothiazol-2-ylhydrazono)methyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-(1,3-Benzothiazol-2-ylhydrazono)méthyl]phénol [French] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
(E)-4-((2-(benzo[d]thiazol-2-yl)hydrazono)methyl)phenol
1371150-53-6 [RN]
4-(Benzothiazol-2-yl-hydrazonomethyl)-phenol
4-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}phenol
4-hydroxybenzaldehyde 1,3-benzothiazol-2-ylhydrazone
BENZALDEHYDE, 4-HYDROXY-, 2-BENZOTHIAZOLYLHYDRAZONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 472.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 239.8±29.3 °C
Index of Refraction: 1.707
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.74
ACD/KOC (pH 5.5): 2277.51
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.86
ACD/KOC (pH 7.4): 2232.05
Polar Surface Area: 86 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 198.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  235.6
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  889.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.866E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -12.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7351
   Biowin2 (Non-Linear Model)     :   0.5232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0311
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.3284 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.746E+005
      Log Koc:  5.574 

 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 = 1.530 (BCF = 33.89)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.235E+011  hours   (1.348E+010 days)
    Half-Life from Model Lake : 3.529E+012  hours   (1.471E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.67e-007       1.31         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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