Bufotenin C12H16N2O structure

C12H16N2O structure
Molecular Formula C12H16N2O
Average mass 204.268 Da
Density 1.2±0.1 g/cm3
Boiling Point 392.8±32.0 °C at 760 mmHg
Flash Point 191.3±25.1 °C
Molar Refractivity 62.9±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 52.9±3.0 dyne/cm
Molar Volume 173.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • 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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