ChemSpider 2D Image | 1-(9H-carbazol-9-yl)-3-morpholinopropan-2-ol | C19H22N2O2

1-(9H-carbazol-9-yl)-3-morpholinopropan-2-ol

  • Molecular FormulaC19H22N2O2
  • Average mass310.390 Da
  • Monoisotopic mass310.168121 Da
  • ChemSpider ID50731

More details:

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

1-(9H-Carbazol-9-yl)-3-(4-morpholinyl)-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(4-morpholinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(4-morpholinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-(morpholin-4-yl)propan-2-ol
1-(9H-carbazol-9-yl)-3-morpholinopropan-2-ol
1-Carbazol-9-yl-3-morpholin-4-yl-propan-2-ol
9H-Carbazole-9-ethanol, α-(4-morpholinylmethyl)- [ACD/Index Name]
1-(9H-carbazol-9-yl)-3-morpholin-4-ylpropan-2-ol
1-(CARBAZOL-9-YL)-3-(MORPHOLIN-4-YL)PROPAN-2-OL
1-carbazol-9-yl-3-morpholin-4-ylpropan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/05526043 [DBID]
BAS 00221465 [DBID]
BRN 5599726 [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: 302.5±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 136.8±24.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 90.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 27.74
    ACD/KOC (pH 5.5): 214.74
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 183.95
    ACD/KOC (pH 7.4): 1423.74
    Polar Surface Area: 38 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 249.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-011  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  135.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7741.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.910E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0006
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1549  (months      )
   Biowin4 (Primary Survey Model) :   2.9436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0255
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7955
 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):  6.95E-007 Pa (5.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32 
       Octanol/air (Koa) model:  461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.5997 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.669 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.7
      Log Koc:  2.589 

 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 = 0.268 (BCF = 1.855)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.29E+011  hours   (2.621E+010 days)
    Half-Life from Model Lake : 6.862E+012  hours   (2.859E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       2.44e-006       0.689        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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