ChemSpider 2D Image | MFCD01853271 | C20H22N2O

MFCD01853271

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID2156691

More details:

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

2-[(2,3,4,9-Tetrahydro-6-phenyl-1H-carbazol-1-yl)amino]ethanol
2-[(6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethan-1-ol
2-[(6-Phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol [ACD/IUPAC Name]
2-[(6-Phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(6-Phényl-2,3,4,9-tétrahydro-1H-carbazol-1-yl)amino]éthanol [French] [ACD/IUPAC Name]
425399-05-9 [RN]
Cdc42 Activity-Specific Inhibitor
Ethanol, 2-[(2,3,4,9-tetrahydro-6-phenyl-1H-carbazol-1-yl)amino]- [ACD/Index Name]
MFCD01853271
6044-86-6 [RN]
More...

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

BIM-0003671.P001 [DBID]
CBMicro_003660 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cdc42 GTPase inhibitor Tocris Bioscience 5050
      Cdc42 GTPase inhibitor (IC50 = 2 ?M). Reduces active levels of Cdc42 in aged hematopoietic stem cells (HSCs) to that in young HSCs. Reverses the aging-related and polarity phenotype of aged HSCs to th at of young HSCs in vivo. Increases histone H4K16 acetylation in aged HSCs. Tocris Bioscience 5050
      Cdc42 GTPase inhibitor (IC50 = 2 ?M). Reduces active levels of Cdc42 in aged hematopoietic stem cells (HSCs) to that in young HSCs. Reverses the aging-related and polarity phenotype of aged HSCs to that of young HSCs in vivo. Increases histone H4K16 acetylation in aged HSCs. Tocris Bioscience 5050
      Cdc42 GTPase inhibitor (IC50 = 2 muM). Reduces active levels of Cdc42 in aged hematopoietic stem cells (HSCs) to that in young HSCs. Reverses the aging-related and polarity phenotype of aged HSCs to that of young HSCs in vivo. Increases histone H4K16 acetylation in aged HSCs. Tocris Bioscience 5050
      Cell Biology Tocris Bioscience 5050
      G Proteins (Small) Tocris Bioscience 5050
      Signal Transduction Tocris Bioscience 5050

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.3±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 6.98
Polar Surface Area: 48 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 247.7±5.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  150.5
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0970
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3241
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  2E+004 
   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 = 307.3988 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.053 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.914E+004
      Log Koc:  4.898 

 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 = 1.249 (BCF = 17.73)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+012  hours   (6.049E+010 days)
    Half-Life from Model Lake : 1.584E+013  hours   (6.598E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       5.16e-005       0.835        1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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