ChemSpider 2D Image | 4-(2-Hydroxy-3-((2-(2-methoxyphenoxy)ethyl)amino)propoxy)-9H-carbazol-1-ol | C24H26N2O5

4-(2-Hydroxy-3-((2-(2-methoxyphenoxy)ethyl)amino)propoxy)-9H-carbazol-1-ol

  • Molecular FormulaC24H26N2O5
  • Average mass422.474 Da
  • Monoisotopic mass422.184174 Da
  • ChemSpider ID158745

More details:

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

4-(2-Hydroxy-3-((2-(2-methoxyphenoxy)ethyl)amino)propoxy)-9H-carbazol-1-ol
4-(2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol [ACD/IUPAC Name]
4-(2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol [German] [ACD/IUPAC Name]
4-(2-Hydroxy-3-{[2-(2-méthoxyphénoxy)éthyl]amino}propoxy)-9H-carbazol-1-ol [French] [ACD/IUPAC Name]
9H-Carbazol-1-ol, 4-(2-hydroxy-3-((2-(2-methoxyphenoxy)ethyl)amino)propoxy)-
9H-Carbazol-1-ol, 4-[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propoxy]- [ACD/Index Name]
146574-41-6 [RN]
159426-94-5 [RN]
1-Hydroxy Carvedilol
1-Hydroxycarvedilol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BM 910183 [DBID]
SB 209995 [DBID]
SB-209995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 702.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 121.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 14.57
ACD/KOC (pH 7.4): 117.17
Polar Surface Area: 96 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 323.5±3.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  10.01
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -21.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1368
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1970  (months      )
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3715
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3873
 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):  2.36E-011 Pa (1.77E-013 mm Hg)
  Log Koa (Koawin est  ): 23.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+005 
       Octanol/air (Koa) model:  2.29E+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 = 329.4835 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.373 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    :  7.212E+004
      Log Koc:  4.858 

 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 = 0.673 (BCF = 4.711)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+020  hours   (4.477E+018 days)
    Half-Life from Model Lake : 1.172E+021  hours   (4.884E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.47e-010       0.779        1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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