ChemSpider 2D Image | 1-(9H-Carbazol-9-yl)-3-(4-methylphenoxy)-2-propanol | C22H21NO2

1-(9H-Carbazol-9-yl)-3-(4-methylphenoxy)-2-propanol

  • Molecular FormulaC22H21NO2
  • Average mass331.408 Da
  • Monoisotopic mass331.157227 Da
  • ChemSpider ID2158789

More details:

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

1-(9H-Carbazol-9-yl)-3-(4-methylphenoxy)-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(4-methylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(4-méthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-(4-methylphenoxy)propan-2-ol
9H-Carbazole-9-ethanol, α-[(4-methylphenoxy)methyl]- [ACD/Index Name]
1-carbazol-9-yl-3-(4-methylphenoxy)propan-2-ol
1-Carbazol-9-yl-3-p-tolyloxy-propan-2-ol
321689-27-4 [RN]

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

AG-667/12449037 [DBID]
BIM-0044378.P001 [DBID]
CBMicro_044267 [DBID]
MLS000572575 [DBID]
SMR000194074 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 561.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 99.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4688.39
    ACD/KOC (pH 5.5): 14767.65
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4688.38
    ACD/KOC (pH 7.4): 14767.64
    Polar Surface Area: 34 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 43.7±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 9.46E-010 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):  0.02903
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2390  (months      )
   Biowin4 (Primary Survey Model) :   3.2196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5588
 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):  1.26E-007 Pa (9.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2404 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+004
      Log Koc:  4.058 

 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 = 358.8)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.614E+008  hours   (1.923E+007 days)
    Half-Life from Model Lake : 5.034E+009  hours   (2.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0073          1.12         1000       
   Water     6.69            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  23.8            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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