ChemSpider 2D Image | 1-Carbazol-9-yl-3-cyclohexyloxy-propan-2-ol | C21H25NO2

1-Carbazol-9-yl-3-cyclohexyloxy-propan-2-ol

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID2080723

More details:

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

1-(9H-Carbazol-9-yl)-3-(cyclohexyloxy)-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(cyclohexyloxy)-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(cyclohexyloxy)-2-propanol [French] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(cyclohexyloxy)propan-2-ol
1-Carbazol-9-yl-3-cyclohexyloxy-propan-2-ol
9H-Carbazole-9-ethanol, α-[(cyclohexyloxy)methyl]- [ACD/Index Name]
1-(CARBAZOL-9-YL)-3-(CYCLOHEXYLOXY)PROPAN-2-OL
1-carbazol-9-yl-3-cyclohexyloxypropan-2-ol
263745-15-9 [RN]

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

BAS 00462631 [DBID]
BIM-0016865.P001 [DBID]
CBMicro_016915 [DBID]
EU-0015205 [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: 533.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 276.5±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3515.98
    ACD/KOC (pH 5.5): 12018.62
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3515.98
    ACD/KOC (pH 7.4): 12018.60
    Polar Surface Area: 34 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 271.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.06E-009 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):  0.05668
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1997
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8012
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.0733 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1686
      Log Koc:  3.227 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+008  hours   (4.26E+006 days)
    Half-Life from Model Lake : 1.115E+009  hours   (4.647E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0119          1.01         1000       
   Water     10.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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