ChemSpider 2D Image | 1-Phenethylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol | C23H28N2O

1-Phenethylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID524709

More details:

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

1-[(2-Phenylethyl)amino]-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Phenylethyl)amino]-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-[(2-Phényléthyl)amino]-3-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-Phenethylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol
9H-Carbazole-9-ethanol, 1,2,3,4-tetrahydro-α-[[(2-phenylethyl)amino]methyl]- [ACD/Index Name]
1-(5,6,7,8,9-pentahydro-4aH-carbazol-9-yl)-3-[(2-phenylethyl)amino]propan-2-ol
1-[(2-phenylethyl)amino]-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol
1-[(2-phenylethyl)amino]-3-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

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

A2732/0116008 [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: 578.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.7±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: 5.47
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 12.81
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 101.60
ACD/KOC (pH 7.4): 371.39
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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  3.588
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1863
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0863
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  2.06E+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 = 307.0471 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.081 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    :  4.74E+005
      Log Koc:  5.676 

 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 = 2.486 (BCF = 306.1)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.917E+010  hours   (1.632E+009 days)
    Half-Life from Model Lake : 4.274E+011  hours   (1.781E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000913        0.836        1000       
   Water     8.35            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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