ChemSpider 2D Image | TAT | C33H56N2O

TAT

  • Molecular FormulaC33H56N2O
  • Average mass496.810 Da
  • Monoisotopic mass496.439270 Da
  • ChemSpider ID17344800

More details:

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

152766-93-3 [RN]
MFCD07366643
N-[2-(1H-Indol-1-yl)ethyl]tricosanamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-1-yl)ethyl]tricosanamide [ACD/IUPAC Name]
N-[2-(1H-Indol-1-yl)éthyl]tricosanamide [French] [ACD/IUPAC Name]
N-[2-(3-Indolyl)ethyl]tricosanamide
N-tricosanoyltryptamine
TAT
Tricosanamide, N-[2-(1H-indol-1-yl)ethyl]- [ACD/Index Name]
Tricosanoic acid tryptamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

56924_FLUKA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 646.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.6±26.8 °C
Index of Refraction: 1.519
Molar Refractivity: 157.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 12.59
ACD/LogD (pH 5.5): 11.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 34 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 518.1±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) =  11.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-014  (Modified Grain method)
    Subcooled liquid VP: 9.23E-012 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):  5.393e-008
       log Kow used: 11.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9683e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.88  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.6198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5470
   Biowin6 (MITI Non-Linear Model):   0.4225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1039
 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):  1.23E-009 Pa (9.23E-012 mm Hg)
  Log Koa (Koawin est  ): 18.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+003 
       Octanol/air (Koa) model:  1.42E+006 
   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 = 197.4520 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   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    :  1.436E+009
      Log Koc:  9.157 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.066E+005  hours   (1.694E+004 days)
    Half-Life from Model Lake : 4.435E+006  hours   (1.848E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0185          1.3          1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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