ChemSpider 2D Image | 3-[(E)-(8-Quinolinylhydrazono)methyl]phenol | C16H13N3O

3-[(E)-(8-Quinolinylhydrazono)methyl]phenol

  • Molecular FormulaC16H13N3O
  • Average mass263.294 Da
  • Monoisotopic mass263.105865 Da
  • ChemSpider ID4492538

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(8-Chinolinylhydrazono)methyl]phenol [German] [ACD/IUPAC Name]
3-[(E)-(8-Quinoléinylhydrazono)méthyl]phénol [French] [ACD/IUPAC Name]
3-[(E)-(8-Quinolinylhydrazono)methyl]phenol [ACD/IUPAC Name]
Benzaldehyde, 3-hydroxy-, 2-(8-quinolinyl)hydrazone [ACD/Index Name]
1429220-53-0 [RN]
3-[(1E)-[2-(quinolin-8-yl)hydrazin-1-ylidene]methyl]phenol
3-[(E)-(quinolin-8-ylhydrazinylidene)methyl]phenol
330572-25-3 [RN]
3-hydroxybenzaldehyde 8-quinolinylhydrazone
3-hydroxybenzaldehyde quinolin-8-ylhydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40145669 [DBID]
BAS 00283506 [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: 501.7±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 257.2±29.0 °C
    Index of Refraction: 1.648
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.48
    ACD/KOC (pH 5.5): 2900.87
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 487.60
    ACD/KOC (pH 7.4): 2913.50
    Polar Surface Area: 58 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 216.1±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  55.67
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7380
   Biowin2 (Non-Linear Model)     :   0.5445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 16.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  5.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1479 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.392 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.053E+005
      Log Koc:  5.848 

 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 = 2.126 (BCF = 133.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+011  hours   (7.237E+009 days)
    Half-Life from Model Lake : 1.895E+012  hours   (7.895E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       2.12e-007       0.913        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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