6-Hydroxytryptophan C11H12N2O3 structure

C11H12N2O3 structure
Molecular Formula C11H12N2O3
Average mass 220.225 Da
Density 1.5±0.1 g/cm3
Boiling Point 520.6±50.0 °C at 760 mmHg
Flash Point 268.7±30.1 °C
Molar Refractivity 59.7±0.3 cm3
Polarizability 23.6±0.5 10-24cm3
Surface Tension 85.0±3.0 dyne/cm
Molar Volume 148.3±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 520.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.737
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 85.0±3.0 dyne/cm
Molar Volume: 148.3±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) = -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 467.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 302.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.55E-011 (Modified Grain method)
 MP (exp database): 298-300 deg C
 Subcooled liquid VP: 2.82E-008 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): 3.15e+004
 log Kow used: -1.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.06E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.346E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.70 (KowWin est)
 Log Kaw used: -16.075 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.375
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0397
 Biowin2 (Non-Linear Model) : 0.9577
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0831 (weeks )
 Biowin4 (Primary Survey Model) : 3.9300 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2621
 Biowin6 (MITI Non-Linear Model): 0.0964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6115
 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): 3.76E-006 Pa (2.82E-008 mm Hg)
 Log Koa (Koawin est ): 14.375
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.798 
 Octanol/air (Koa) model: 58.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.966 
 Mackay model : 0.985 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 239.4526 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.536 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 597.1
 Log Koc: 2.776 

 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: -1.70 (estimated)

 Volatilization from Water:
 Henry LC: 2.06E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.218E+014 hours (1.757E+013 days)
 Half-Life from Model Lake : 4.601E+015 hours (1.917E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 3.16e-009 1.07 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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