CBZ-L-Valine C13H17NO4 structure

C13H17NO4 structure
Molecular Formula C13H17NO4
Average mass 251.278 Da
Density 1.2±0.1 g/cm3
Boiling Point 432.6±38.0 °C at 760 mmHg
Flash Point 215.4±26.8 °C
Molar Refractivity 65.8±0.3 cm3
Polarizability 26.1±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 212.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.4±26.8 °C
Index of Refraction: 1.532
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 212.5±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) = 2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 131.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.29E-006 (Modified Grain method)
 Subcooled liquid VP: 3.85E-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): 700.4
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.24 (KowWin est)
 Log Kaw used: -10.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.241
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9082
 Biowin2 (Non-Linear Model) : 0.9475
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9838 (weeks )
 Biowin4 (Primary Survey Model) : 4.0693 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0129
 Biowin6 (MITI Non-Linear Model): 0.0542
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2657
 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): 0.00513 Pa (3.85E-005 mm Hg)
 Log Koa (Koawin est ): 12.241
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000584 
 Octanol/air (Koa) model: 0.428 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0207 
 Mackay model : 0.0447 
 Octanol/air (Koa) model: 0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.6914 E-12 cm3/molecule-sec
 Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.474 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 175.5
 Log Koc: 2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.505E-004 L/mol-sec
 Kb Half-Life at pH 8: 145.912 years 
 Kb Half-Life at pH 7: 1459.123 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 2.44E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.804E+008 hours (1.585E+007 days)
 Half-Life from Model Lake : 4.149E+009 hours (1.729E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 2.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.44 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 4.65e-005 8.95 1000 
 Water 20.5 360 1000 
 Soil 79.4 720 1000 
 Sediment 0.0969 3.24e+003 0 
 Persistence Time: 733 hr




 

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