ChemSpider 2D Image | 1-Hydroxy-9-(4-hydroxyphenyl)-5-methyl-6-oxo-3,5,6,7-tetrahydro-2H-dipyrrolo[4,3,2-de:2',3'-h]quinolin-1-ium | C19H16N3O3

1-Hydroxy-9-(4-hydroxyphenyl)-5-methyl-6-oxo-3,5,6,7-tetrahydro-2H-dipyrrolo[4,3,2-de:2',3'-h]quinolin-1-ium

  • Molecular FormulaC19H16N3O3
  • Average mass334.348 Da
  • Monoisotopic mass334.118622 Da
  • ChemSpider ID10192820
  • Charge - Charge


More details:






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

1-Hydroxy-9-(4-hydroxyphenyl)-5-methyl-6-oxo-3,5,6,7-tetrahydro-2H-dipyrrolo[4,3,2-de:2',3'-h]chinolin-1-ium [German] [ACD/IUPAC Name]
1-Hydroxy-9-(4-hydroxyphényl)-5-méthyl-6-oxo-3,5,6,7-tétrahydro-2H-dipyrrolo[4,3,2-de:2',3'-h]quinoléin-1-ium [French] [ACD/IUPAC Name]
1-Hydroxy-9-(4-hydroxyphenyl)-5-methyl-6-oxo-3,5,6,7-tetrahydro-2H-dipyrrolo[4,3,2-de:2',3'-h]quinolin-1-ium [ACD/IUPAC Name]
2H-Dipyrrolo[4,3,2-de:2',3'-h]quinolinium, 3,5,6,7-tetrahydro-1-hydroxy-9-(4-hydroxyphenyl)-5-methyl-6-oxo- [ACD/Index Name]
719289-06-2 [RN]
Tsitsikammamine B N-18 oxime
Tsitsikammamine B N-oxime

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

Density:
Boiling Point: 734.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 397.9±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.52
ACD/KOC (pH 5.5): 236.21
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.35
ACD/KOC (pH 7.4): 233.49
Polar Surface Area: 81 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) =  -2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-020  (Modified Grain method)
    Subcooled liquid VP: 2.25E-017 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):  2.247e+005
       log Kow used: -2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.34  (KowWin est)
  Log Kaw used:  -25.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.3304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0961
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8067
 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):  3E-015 Pa (2.25E-017 mm Hg)
  Log Koa (Koawin est  ): 22.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+009 
       Octanol/air (Koa) model:  2.16E+010 
   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 = 212.1088 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  3.023E+005
      Log Koc:  5.480 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.43E+023  hours   (3.512E+022 days)
    Half-Life from Model Lake : 9.196E+024  hours   (3.832E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.75e-009       1.21         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement