ChemSpider 2D Image | Naphthalen-2-ol, 1-(1H-1,2,4-triazol-3-ylazo)- | C12H9N5O

Naphthalen-2-ol, 1-(1H-1,2,4-triazol-3-ylazo)-

  • Molecular FormulaC12H9N5O
  • Average mass239.233 Da
  • Monoisotopic mass239.080704 Da
  • ChemSpider ID10572969

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-1H-1,2,4-Triazol-3-yldiazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-1H-1,2,4-Triazol-3-yldiazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-1H-1,2,4-Triazol-3-yldiazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(E)-4H-1,2,4-Triazol-3-yldiazenyl]-2-naphthol
2-Naphthalenol, 1-[(E)-2-(1H-1,2,4-triazol-5-yl)diazenyl]- [ACD/Index Name]
Naphthalen-2-ol, 1-(1H-1,2,4-triazol-3-ylazo)-
1-(1H-1,2,4-TRIAZOL-5-YLDIAZENYL)-2-NAPHTHOL

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

Density: 1.5±0.1 g/cm3
Boiling Point: 518.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 267.6±30.7 °C
Index of Refraction: 1.760
Molar Refractivity: 66.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.76
ACD/KOC (pH 5.5): 631.28
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 23.13
ACD/KOC (pH 7.4): 252.76
Polar Surface Area: 87 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 161.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 7.13E-008 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):  170.1
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3543.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5076
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  9.51E-006 Pa (7.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  79.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5570 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+004
      Log Koc:  4.298 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+010  hours   (8.899E+008 days)
    Half-Life from Model Lake :  2.33E+011  hours   (9.708E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.64e-006       14.6         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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