ChemSpider 2D Image | 10-[(E)-(1-Carboxy-2-methylpropylidene)amino]-9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium | C23H24N3O3

10-[(E)-(1-Carboxy-2-methylpropylidene)amino]-9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium

  • Molecular FormulaC23H24N3O3
  • Average mass390.454 Da
  • Monoisotopic mass390.181213 Da
  • ChemSpider ID4589243

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

10-[(E)-(1-Carboxy-2-methylpropyliden)amino]-9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium [German] [ACD/IUPAC Name]
10-[(E)-(1-Carboxy-2-methylpropylidene)amino]-9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium [ACD/IUPAC Name]
10-[(E)-(1-Carboxy-2-méthylpropylidène)amino]-9-hydroxy-2,5,11-triméthyl-6H-pyrido[4,3-b]carbazol-2-ium [French] [ACD/IUPAC Name]
6H-Pyrido[4,3-b]carbazolium, 10-[[(1E)-1-carboxy-2-methylpropylidene]amino]-9-hydroxy-2,5,11-trimethyl- [ACD/Index Name]
(Val-NMHE)10-(1-Carboxy-2-methyl-propylideneamino)-9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium
10-((1-Carboxy-2-methylpropylidene)amino)-9-hydroxy-2-methylellipticinium
6H-Pyrido(4,3-b)carbazolium, 10-((1-carboxy-2-methylpropylidene)amino)-9-hydroxy-2,5,11-trimethyl-
89683-26-1 [RN]
89683-27-2 [RN]
Val-NMHE

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: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.23
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 47.97
Polar Surface Area: 90 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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.06749
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2022
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8082  (months      )
   Biowin4 (Primary Survey Model) :   2.8704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1295
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5217
 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):  2.01E-010 Pa (1.51E-012 mm Hg)
  Log Koa (Koawin est  ): 21.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+004 
       Octanol/air (Koa) model:  5.85E+008 
   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 = 203.7888 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.437E+006
      Log Koc:  6.157 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.923E+014  hours   (2.051E+013 days)
    Half-Life from Model Lake : 5.371E+015  hours   (2.238E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       8.75e-006       1.26         1000       
   Water     4.64            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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