ChemSpider 2D Image | (1Z)-1-Ethoxy-1-hydroxy-5-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-3-oxo-1-pentene-2-diazonium | C17H22N3O3

(1Z)-1-Ethoxy-1-hydroxy-5-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-3-oxo-1-pentene-2-diazonium

  • Molecular FormulaC17H22N3O3
  • Average mass316.374 Da
  • Monoisotopic mass316.165558 Da
  • ChemSpider ID9231318

  • Charge - Charge

More details:

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

(1Z)-1-Ethoxy-1-hydroxy-5-(1-methyl-3,4-dihydro-2(1H)-isochinolinyl)-3-oxo-1-penten-2-diazonium [German] [ACD/IUPAC Name]
(1Z)-1-Éthoxy-1-hydroxy-5-(1-méthyl-3,4-dihydro-2(1H)-isoquinoléinyl)-3-oxo-1-pentène-2-diazonium [French] [ACD/IUPAC Name]
(1Z)-1-Ethoxy-1-hydroxy-5-(1-methyl-3,4-dihydro-2(1H)-isoquinolinyl)-3-oxo-1-pentene-2-diazonium [ACD/IUPAC Name]
2(1H)-Isoquinolinebutanediazonium, α-(ethoxyhydroxymethylene)-3,4-dihydro-1-methyl-β-oxo-, (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: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#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: 78 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 8.01E-014 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):  268.4
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4184
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6872
 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):  1.07E-011 Pa (8.01E-014 mm Hg)
  Log Koa (Koawin est  ): 13.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+005 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.1437 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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    :  50.13
      Log Koc:  1.700 

 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 = 0.710 (BCF = 5.132)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+010  hours   (1.074E+009 days)
    Half-Life from Model Lake : 2.812E+011  hours   (1.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0624          1.12         1000       
   Water     33.1            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 811 hr

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