Pro-tyr C14H18N2O4 structure

C14H18N2O4 structure
Molecular Formula C14H18N2O4
Average mass 278.304 Da
Density 1.3±0.1 g/cm3
Boiling Point 599.7±50.0 °C at 760 mmHg
Flash Point 316.5±30.1 °C
Molar Refractivity 71.8±0.3 cm3
Polarizability 28.4±0.5 10-24cm3
Surface Tension 59.9±3.0 dyne/cm
Molar Volume 212.0±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.5±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 212.0±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) = 0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 542.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 313.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method)
 Subcooled liquid VP: 2.43E-010 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): 1.257e+004
 log Kow used: 0.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 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 : 1.42E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.108E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.81 (KowWin est)
 Log Kaw used: -17.236 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.046
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2222
 Biowin2 (Non-Linear Model) : 0.9932
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9005 (weeks )
 Biowin4 (Primary Survey Model) : 4.0516 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2876
 Biowin6 (MITI Non-Linear Model): 0.0796
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2770
 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): 3.24E-008 Pa (2.43E-010 mm Hg)
 Log Koa (Koawin est ): 18.046
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 92.6 
 Octanol/air (Koa) model: 2.73E+005 
 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 = 139.5111 E-12 cm3/molecule-sec
 Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.920 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 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 : 590
 Log Koc: 2.771 

 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: 0.81 (estimated)

 Volatilization from Water:
 Henry LC: 1.42E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.878E+015 hours (2.866E+014 days)
 Half-Life from Model Lake : 7.504E+016 hours (3.127E+015 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 2.92e-008 1.84 1000 
 Water 35.9 360 1000 
 Soil 64 720 1000 
 Sediment 0.0698 3.24e+003 0 
 Persistence Time: 600 hr




 

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