DL-Phenylalanine C9H11NO2 structure

C9H11NO2 structure
Molecular Formula C9H11NO2
Average mass 165.189 Da
Density 1.2±0.1 g/cm3
Boiling Point 307.5±30.0 °C at 760 mmHg
Flash Point 139.8±24.6 °C
Molar Refractivity 45.5±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 53.6±3.0 dyne/cm
Molar Volume 137.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 139.8±24.6 °C
Index of Refraction: 1.576
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 137.4±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) = -1.28
 Log Kow (Exper. database match) = -1.38
 Exper. Ref: Avdeef,A (1997)
 Log Kow (Exper. database match) = -1.44
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 392.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.62E-007 (Modified Grain method)
 MP (exp database): 186 dec deg C
 Subcooled liquid VP: 1.26E-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): 9357
 log Kow used: -1.44 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.69e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 1.42e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 2.82e+004 mg/L (16 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3026.8 mg/L
 Wat Sol (Exper. database match) = 26900.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 14200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 28200.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.44 (exp database)
 Log Kaw used: -8.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.869
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0782
 Biowin2 (Non-Linear Model) : 0.9918
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1703 (weeks )
 Biowin4 (Primary Survey Model) : 3.9746 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3699
 Biowin6 (MITI Non-Linear Model): 0.2656
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6535
 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): 0.00168 Pa (1.26E-005 mm Hg)
 Log Koa (Koawin est ): 6.869
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00179 
 Octanol/air (Koa) model: 1.82E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0606 
 Mackay model : 0.125 
 Octanol/air (Koa) model: 0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.1576 E-12 cm3/molecule-sec
 Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.907 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 59.98
 Log Koc: 1.778 

 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: -1.44 (expkow database)

 Volatilization from Water:
 Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.271E+006 hours (2.613E+005 days)
 Half-Life from Model Lake : 6.841E+007 hours (2.85E+006 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 0.00288 5.81 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 578 hr




 

Click to predict properties on the Chemicalize site