ChemSpider 2D Image | (Z)-2-Hydroxy-2-[2-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]ethenediazonium | C13H13N2O2

(Z)-2-Hydroxy-2-[2-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]ethenediazonium

  • Molecular FormulaC13H13N2O2
  • Average mass229.254 Da
  • Monoisotopic mass229.097153 Da
  • ChemSpider ID8619175

  • 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-[2-(3-hydroxy-3-methyl-1-butin-1-yl)phenyl]ethendiazonium [German] [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-[2-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]ethenediazonium [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-[2-(3-hydroxy-3-méthyl-1-butyn-1-yl)phényl]éthènediazonium [French] [ACD/IUPAC Name]
Ethenediazonium, 2-hydroxy-2-[2-(3-hydroxy-3-methyl-1-butyn-1-yl)phenyl]-, (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: 2
#Freely Rotating Bonds: 4
#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: 69 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  292.5
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41631 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Vinyl/Allyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -7.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7670
   Biowin2 (Non-Linear Model)     :   0.5641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3228
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2402
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 10.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4126 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.136000 E-17 cm3/molecule-sec
      Half-Life =     0.537 Days (at 7E11 mol/cm3)
      Half-Life =     12.876 Hrs
   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    :  26.03
      Log Koc:  1.415 

 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 = 1.122 (BCF = 13.25)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+006  hours   (7.711E+004 days)
    Half-Life from Model Lake : 2.019E+007  hours   (8.412E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.108           2.53         1000       
   Water     23.4            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 986 hr

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