Found 1412 results

Search term: MF = 'C_{12}H_{10}N_{6}O'
ChemSpider 2D Image | 4-[(E)-(9H-Purin-6-ylhydrazono)methyl]phenol | C12H10N6O

4-[(E)-(9H-Purin-6-ylhydrazono)methyl]phenol

  • Molecular FormulaC12H10N6O
  • Average mass254.247 Da
  • Monoisotopic mass254.091614 Da
  • ChemSpider ID18363905

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(9H-Purin-6-ylhydrazono)methyl]phenol
4-{(E)-[(2E)-1,9-Dihydro-6H-purin-6-ylidenehydrazono]methyl}phenol [ACD/IUPAC Name]
4-{(E)-[(2E)-1,9-Dihydro-6H-purin-6-ylidènehydrazono]méthyl}phénol [French] [ACD/IUPAC Name]
4-{(E)-[(2E)-1,9-Dihydro-6H-purin-6-ylidenhydrazono]methyl}phenol [German] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-, 2-(9H-purin-6-yl)hydrazone [ACD/Index Name]
(E)-4-((2-(9H-purin-6-yl)hydrazono)methyl)phenol
4-[(9H-Purin-6-yl)-hydrazonomethyl]-phenol
4-[(E)-(9H-PURIN-6-YLHYDRAZINYLIDENE)METHYL]PHENOL
4-{(E)-[2-(9H-purin-6-yl)hydrazinylidene]methyl}phenol
537667-33-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 618.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 327.6±31.5 °C
    Index of Refraction: 1.777
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.01
    ACD/KOC (pH 5.5): 616.19
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 47.10
    ACD/KOC (pH 7.4): 518.22
    Polar Surface Area: 99 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 165.8±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  4989
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -16.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.5761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0595
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3773
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  3.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.1851 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4493
      Log Koc:  3.653 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.909E+014  hours   (2.462E+013 days)
    Half-Life from Model Lake : 6.446E+015  hours   (2.686E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.87e-008       1.06         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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