ChemSpider 2D Image | BUFOTENINE | C12H16N2O

BUFOTENINE

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID9839

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

1H-Indol-5-ol, 3-(2-(dimethylamino)ethyl)-
1H-Indol-5-ol, 3-[2- (dimethylamino)ethyl]-
1H-Indol-5-ol, 3-[2-(dimethylamino)ethyl]- [ACD/Index Name]
207-667-9 [EINECS]
3-(2-Dimethylaminoethyl)indol-5-ol
3-(b-Dimethylaminoethyl)-5-hydroxyindole
3-(β-Dimethylaminoethyl)-5-hydroxyindole
3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol [ACD/IUPAC Name]
3-[2-(Dimethylamino)ethyl]-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-[2-(Diméthylamino)éthyl]-1H-indol-5-ol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0A31347TZK [DBID]
CHEBI:3210 [DBID]
BRN 0160628 [DBID]
C08299 [DBID]
DEA No. 7433 [DBID]
NSC 89593 [DBID]
NSC89593 [DBID]
UNII:0A31347TZK [DBID]
UNII-0A31347TZK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A tertiary amine that consists of <element>N</element>,<element>N</element>-dimethyltryptamine bearing an additional hydroxy substituent at position 5. ChEBI CHEBI:3210
  • Gas Chromatography
    • Retention Index (Kovats):

      1832 (estimated with error: 89) NIST Spectra mainlib_312457, replib_58649, replib_372201, replib_335568, replib_248770
    • Retention Index (Normal Alkane):

      2030 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 140 C; CAS no: 487934; Active phase: SE-30; Data type: Normal alkane RI; Authors: Narasimhachari, N.; Spaide, J.; Heller, B., Gas liquid chromatographic and mass spectrometric studies on trimethylsilyl derivatives of N-methyl- and N,N-dimethyltryptamines, J. Chromatogr. Sci., 9, 1971, 502-505., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 487934; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 191.3±25.1 °C
Index of Refraction: 1.646
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.84
Polar Surface Area: 39 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 173.4±3.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    MP  (exp database):  146.5 deg C
    Subcooled liquid VP: 1.74E-005 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):  9.072e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   1.47E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.3477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7947
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 13.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.5024 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.455 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 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 = 0.427 (BCF = 2.67)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.692E+009  hours   (2.372E+008 days)
    Half-Life from Model Lake :  6.21E+010  hours   (2.587E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.83e-006       0.915        1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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