ChemSpider 2D Image | 9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione | C24H20N2O5

9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

  • Molecular FormulaC24H20N2O5
  • Average mass416.426 Da
  • Monoisotopic mass416.137207 Da
  • ChemSpider ID8540034

More details:






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

9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazol-1,3(2H,6H)-dion [German] [ACD/IUPAC Name]
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione [ACD/IUPAC Name]
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-méthoxyphényl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-2H-pyrrolo[3,4-c]carbazole-1,3-dione
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione

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

330 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.55
ACD/KOC (pH 5.5): 1080.97
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 116.12
ACD/KOC (pH 7.4): 1032.65
Polar Surface Area: 101 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 286.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-023  (Modified Grain method)
    Subcooled liquid VP: 9.29E-020 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):  0.2936
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.471E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -20.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1082
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4625
 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):  1.24E-017 Pa (9.29E-020 mm Hg)
  Log Koa (Koawin est  ): 24.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+011 
       Octanol/air (Koa) model:  5.24E+011 
   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 =  87.2888 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 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    :  1.15E+004
      Log Koc:  4.061 

 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 = 1.703 (BCF = 50.47)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.117E+019  hours   (4.653E+017 days)
    Half-Life from Model Lake : 1.218E+020  hours   (5.076E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0191          2.94         1000       
   Water     11.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  2.62            8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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