ChemSpider 2D Image | [9-(4-Hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl](4-hydroxyphenyl)methanone | C25H22N2O3

[9-(4-Hydroxybenzyl)-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](4-hydroxyphenyl)methanone

  • Molecular FormulaC25H22N2O3
  • Average mass398.454 Da
  • Monoisotopic mass398.163055 Da
  • ChemSpider ID3668980

More details:






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

[9-(4-Hydroxybenzyl)-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](4-hydroxyphenyl)methanon [German] [ACD/IUPAC Name]
[9-(4-Hydroxybenzyl)-1,3,4,9-tetrahydro-2H-β-carbolin-2-yl](4-hydroxyphenyl)methanone [ACD/IUPAC Name]
[9-(4-Hydroxybenzyl)-1,3,4,9-tétrahydro-2H-β-carbolin-2-yl](4-hydroxyphényl)méthanone [French] [ACD/IUPAC Name]
1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
Methanone, (4-hydroxyphenyl)[1,3,4,9-tetrahydro-9-[(4-hydroxyphenyl)methyl]-2H-pyrido[3,4-b]indol-2-yl]- [ACD/Index Name]
1,2,3,4-Tetrahydropyrido[3,4-b]indole 3
4-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol
4-{[2-(4-hydroxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl]methyl}phenol
4-Hydroxybenzamide [ACD/IUPAC Name]
6NP

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 389.1±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 510.05
ACD/KOC (pH 5.5): 3016.68
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 457.54
ACD/KOC (pH 7.4): 2706.15
Polar Surface Area: 66 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 305.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-015  (Modified Grain method)
    Subcooled liquid VP: 4.22E-013 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):  2.919
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -19.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0543
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2670
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9720
 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):  5.63E-011 Pa (4.22E-013 mm Hg)
  Log Koa (Koawin est  ): 23.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+004 
       Octanol/air (Koa) model:  7.91E+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 = 296.8864 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.940 Min
   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    :  8.642E+006
      Log Koc:  6.937 

 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 = 2.555 (BCF = 359.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.06E+017  hours   (3.775E+016 days)
    Half-Life from Model Lake : 9.883E+018  hours   (4.118E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.48e-008       0.865        1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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