ChemSpider 2D Image | 1-{2-[(9-Ethyl-9H-carbazol-3-ylmethyl)-amino]-ethylamino}-propan-2-ol | C20H27N3O

1-{2-[(9-Ethyl-9H-carbazol-3-ylmethyl)-amino]-ethylamino}-propan-2-ol

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID3909905

More details:

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

1-[(2-{[(9-Ethyl-9H-carbazol-3-yl)methyl]amino}ethyl)amino]-2-propanol [ACD/IUPAC Name]
1-[(2-{[(9-Ethyl-9H-carbazol-3-yl)methyl]amino}ethyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-[(2-{[(9-Éthyl-9H-carbazol-3-yl)méthyl]amino}éthyl)amino]-2-propanol [French] [ACD/IUPAC Name]
1-{2-[(9-Ethyl-9H-carbazol-3-ylmethyl)-amino]-ethylamino}-propan-2-ol
2-Propanol, 1-[[2-[[(9-ethyl-9H-carbazol-3-yl)methyl]amino]ethyl]amino]- [ACD/Index Name]
1-[(2-{[(9-ethyl-9H-carbazol-3-yl)methyl]amino}ethyl)amino]propan-2-ol
1-[(2-{[(9-ETHYLCARBAZOL-3-YL)METHYL]AMINO}ETHYL)AMINO]PROPAN-2-OL
1-[2-[(9-ethylcarbazol-3-yl)methylamino]ethylamino]propan-2-ol
880813-46-7 [RN]
AC1NGDZF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13152386 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 536.6±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 278.3±29.6 °C
    Index of Refraction: 1.602
    Molar Refractivity: 97.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): -0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 16.49
    Polar Surface Area: 49 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 284.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  27.82
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6420.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.356E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -14.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8537
   Biowin2 (Non-Linear Model)     :   0.3780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6478
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  7.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.2507 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.042 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8485
      Log Koc:  3.929 

 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 = 0.807 (BCF = 6.418)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+013  hours   (9.169E+011 days)
    Half-Life from Model Lake : 2.401E+014  hours   (1E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       2.98e-007       0.668        1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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