ChemSpider 2D Image | (Z)-2-Hydroxy-2-(8-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)ethenediazonium | C13H15N2O2

(Z)-2-Hydroxy-2-(8-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)ethenediazonium

  • Molecular FormulaC13H15N2O2
  • Average mass231.270 Da
  • Monoisotopic mass231.112808 Da
  • ChemSpider ID9228586

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(Z)-2-Hydroxy-2-(8-méthoxy-1,2,3,4-tétrahydro-2-naphtalényl)éthènediazonium [French] [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-(8-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)ethenediazonium [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-(8-methoxy-1,2,3,4-tetrahydro-2-naphthalinyl)ethendiazonium [German] [ACD/IUPAC Name]
Ethenediazonium, 2-hydroxy-2-(1,2,3,4-tetrahydro-8-methoxy-2-naphthalenyl)-, (Z)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 3.32E-011 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):  142.8
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.242E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.1859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3075
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2431
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 7.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  1.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.1906 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.916 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.425003 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.571 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.02
      Log Koc:  1.623 

 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 = 1.393 (BCF = 24.74)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4242  hours   (176.7 days)
    Half-Life from Model Lake :  4.64E+004  hours   (1933 days)

 Removal In Wastewater Treatment:
    Total removal:               3.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0139          0.13         1000       
   Water     26.4            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 450 hr

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