ChemSpider 2D Image | (Z)-2-Hydroxy-2-methoxy-1-(4-methoxyphenyl)ethenediazonium | C10H11N2O3

(Z)-2-Hydroxy-2-methoxy-1-(4-methoxyphenyl)ethenediazonium

  • Molecular FormulaC10H11N2O3
  • Average mass207.205 Da
  • Monoisotopic mass207.076416 Da
  • ChemSpider ID9404553

  • 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-methoxy-1-(4-methoxyphenyl)ethendiazonium [German] [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-methoxy-1-(4-methoxyphenyl)ethenediazonium [ACD/IUPAC Name]
(Z)-2-Hydroxy-2-méthoxy-1-(4-méthoxyphényl)éthènediazonium [French] [ACD/IUPAC Name]
Benzenemethanediazonium, α-(hydroxymethoxymethylene)-4-methoxy-, (αZ)- [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: 5
#H bond donors: 1
#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: 67 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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  4515
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6169e+005 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 :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.7527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8589  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5112
   Biowin6 (MITI Non-Linear Model):   0.3216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0883
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 9.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  0.000278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8164 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  10
      Log Koc:  1.000 

 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 = 0.156 (BCF = 1.432)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+006  hours   (1.263E+005 days)
    Half-Life from Model Lake : 3.307E+007  hours   (1.378E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.145           1.25         1000       
   Water     41.4            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 386 hr

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