N-Boc-N-Methylglycine C8H15NO4 structure

C8H15NO4 structure
Molecular Formula C8H15NO4
Average mass 189.209 Da
Density 1.1±0.1 g/cm3
Boiling Point 286.8±19.0 °C at 760 mmHg
Flash Point 127.3±21.5 °C
Molar Refractivity 46.1±0.3 cm3
Polarizability 18.3±0.5 10-24cm3
Surface Tension 40.1±3.0 dyne/cm
Molar Volume 166.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 57.9±6.0 kJ/mol
Flash Point: 127.3±21.5 °C
Index of Refraction: 1.468
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 166.0±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) = 0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 282.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00168 (Modified Grain method)
 Subcooled liquid VP: 0.00495 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): 1.787e+004
 log Kow used: 0.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5521e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.62E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.98 (KowWin est)
 Log Kaw used: -8.568 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.548
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6258
 Biowin2 (Non-Linear Model) : 0.5625
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8868 (weeks )
 Biowin4 (Primary Survey Model) : 4.0005 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4056
 Biowin6 (MITI Non-Linear Model): 0.3830
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3963
 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): 0.66 Pa (0.00495 mm Hg)
 Log Koa (Koawin est ): 9.548
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.55E-006 
 Octanol/air (Koa) model: 0.000867 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000164 
 Mackay model : 0.000364 
 Octanol/air (Koa) model: 0.0649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.9956 E-12 cm3/molecule-sec
 Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.841 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000264 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.018E-014 L/mol-sec
 Kb Half-Life at pH 8: 2.157E+012 years 
 Kb Half-Life at pH 7: 2.157E+013 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.98 (estimated)

 Volatilization from Water:
 Henry LC: 6.62E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.217E+007 hours (5.069E+005 days)
 Half-Life from Model Lake : 1.327E+008 hours (5.53E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.00148 25.7 1000 
 Water 34.7 360 1000 
 Soil 65.2 720 1000 
 Sediment 0.0693 3.24e+003 0 
 Persistence Time: 608 hr




 

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