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Search term: ULYPFEFNGKFKSF-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-Carbazol-9-yl-3-phenethylamino-propan-2-ol | C23H24N2O

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

  • Molecular FormulaC23H24N2O
  • Average mass344.449 Da
  • Monoisotopic mass344.188873 Da
  • ChemSpider ID2365213

More details:






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

1-(9H-Carbazol-9-yl)-3-[(2-phenylethyl)amino]-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[(2-phenylethyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[(2-phényléthyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-Carbazol-9-yl-3-phenethylamino-propan-2-ol
9H-Carbazole-9-ethanol, α-[[(2-phenylethyl)amino]methyl]- [ACD/Index Name]
1-(9H-carbazol-9-yl)-3-[(2-phenylethyl)amino]propan-2-ol
1-carbazol-9-yl-3-(2-phenylethylamino)propan-2-ol
1-carbazol-9-yl-3-[(2-phenylethyl)amino]propan-2-ol
301160-11-2 [RN]
AC1MJEGY
More...

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

AG-690/11383173 [DBID]
BAS 00537162 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 571.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 106.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 22.13
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 271.28
ACD/KOC (pH 7.4): 917.09
Polar Surface Area: 37 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 301.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  1.233
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.6221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1719  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1608
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  9.12E+003 
   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 = 306.6135 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.117 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    :  5.95E+004
      Log Koc:  4.775 

 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 = 1.925 (BCF = 84.21)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.287E+010  hours   (3.87E+009 days)
    Half-Life from Model Lake : 1.013E+012  hours   (4.222E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000471        0.837        1000       
   Water     10.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.49            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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