ChemSpider 2D Image | 6-Diazonio-4-[(2E)-4,6-dimethyl-2-hepten-2-yl]-3-methyl-2,7,8-trioxo-1,2,7,8-tetrahydro-5-quinolinolate | C19H21N3O4

6-Diazonio-4-[(2E)-4,6-dimethyl-2-hepten-2-yl]-3-methyl-2,7,8-trioxo-1,2,7,8-tetrahydro-5-quinolinolate

  • Molecular FormulaC19H21N3O4
  • Average mass355.388 Da
  • Monoisotopic mass355.153198 Da
  • ChemSpider ID4948322

  • Double-bond stereo - Double-bond stereo

More details:

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

6-Diazonio-4-[(2E)-4,6-dimethyl-2-hepten-2-yl]-3-methyl-2,7,8-trioxo-1,2,7,8-tetrahydro-5-chinolinolat [German] [ACD/IUPAC Name]
6-Diazonio-4-[(2E)-4,6-diméthyl-2-heptén-2-yl]-3-méthyl-2,7,8-trioxo-1,2,7,8-tétrahydro-5-quinoléinolate [French] [ACD/IUPAC Name]
6-Diazonio-4-[(2E)-4,6-dimethyl-2-hepten-2-yl]-3-methyl-2,7,8-trioxo-1,2,7,8-tetrahydro-5-quinolinolate [ACD/IUPAC Name]
6-Quinolinediazonium, 1,2,7,8-tetrahydro-5-hydroxy-3-methyl-2,7,8-trioxo-4-[(1E)-1,3,5-trimethyl-1-hexen-1-yl]-, inner salt [ACD/Index Name]
150693-65-5 [RN]
Lagunamycin

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: 7
#H bond donors: 2
#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: 114 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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-021  (Modified Grain method)
    Subcooled liquid VP: 5.45E-018 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):  12.56
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3488.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.625E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1006
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0801
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6365
 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):  7.27E-016 Pa (5.45E-018 mm Hg)
  Log Koa (Koawin est  ): 16.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+009 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5279 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.378750 E-17 cm3/molecule-sec
      Half-Life =     0.137 Days (at 7E11 mol/cm3)
      Half-Life =      3.283 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    :  61.55
      Log Koc:  1.789 

 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 = 1.693 (BCF = 49.34)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+012  hours   (6.249E+010 days)
    Half-Life from Model Lake : 1.636E+013  hours   (6.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0544          1.3          1000       
   Water     18.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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