ChemSpider 2D Image | TCMDC-124168 | C21H26N2O

TCMDC-124168

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID2377754

More details:

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

1-(9H-Carbazol-9-yl)-3-(cyclohexylamino)-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(cyclohexylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-(cyclohexylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-(cyclohexylamino)propan-2-ol
1-Carbazol-9-yl-3-cyclohexylamino-propan-2-ol
9H-Carbazole-9-ethanol, α-[(cyclohexylamino)methyl]- [ACD/Index Name]
TCMDC-124168
1-carbazol-9-yl-3-(cyclohexylamino)propan-2-ol
304893-67-2 [RN]
GNF-PF-3683
More...

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

BAS 01037732 [DBID]
ChemDiv1_020251 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.990988709 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 285.4±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 7.31
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 21.50
ACD/KOC (pH 7.4): 86.74
Polar Surface Area: 37 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 269.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.9373
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.1729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3666
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.1416 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.398 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3508
      Log Koc:  3.545 

 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 = 2.151 (BCF = 141.6)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.283E+009  hours   (2.201E+008 days)
    Half-Life from Model Lake : 5.763E+010  hours   (2.401E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000728        0.78         1000       
   Water     9.99            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.4             8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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