ChemSpider 2D Image | 2-Hydroxy-3-[4-(methoxycarbonyl)phenyl]-1-propene-1-diazonium | C11H11N2O3

2-Hydroxy-3-[4-(methoxycarbonyl)phenyl]-1-propene-1-diazonium

  • Molecular FormulaC11H11N2O3
  • Average mass219.216 Da
  • Monoisotopic mass219.076416 Da
  • ChemSpider ID3643591

  • Charge - Charge

More details:

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

1-Propene-1-diazonium, 2-hydroxy-3-[4-(methoxycarbonyl)phenyl]- [ACD/Index Name]
2-Hydroxy-3-[4-(methoxycarbonyl)phenyl]-1-propen-1-diazonium [German] [ACD/IUPAC Name]
2-Hydroxy-3-[4-(methoxycarbonyl)phenyl]-1-propene-1-diazonium [ACD/IUPAC Name]
2-Hydroxy-3-[4-(méthoxycarbonyl)phényl]-1-propène-1-diazonium [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: 5
#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: 75 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-013  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  597.6
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -7.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1846
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.5054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2237
 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):  7.65E-009 Pa (5.74E-011 mm Hg)
  Log Koa (Koawin est  ): 9.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  392 
       Octanol/air (Koa) model:  0.000767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9882 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  30.38
      Log Koc:  1.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.867E-002  L/mol-sec
  Kb Half-Life at pH 8:     101.972  days   
  Kb Half-Life at pH 7:       2.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.891 (BCF = 7.78)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.423E+005  hours   (3.926E+004 days)
    Half-Life from Model Lake : 1.028E+007  hours   (4.283E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.329           3.91         1000       
   Water     28.9            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 467 hr

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