Benzylidene-tert-butylamine N-oxide C11H15NO structure

C11H15NO structure
Molecular Formula C11H15NO
Average mass 177.243 Da
Density 1.0±0.1 g/cm3
Boiling Point 283.3±23.0 °C at 760 mmHg
Flash Point 118.5±15.4 °C
Molar Refractivity 57.2±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 178.9±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 118.5±15.4 °C
Index of Refraction: 1.552
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.62
ACD/KOC (pH 5.5): 119.70
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.62
ACD/KOC (pH 7.4): 119.71
Polar Surface Area: 29 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 178.9±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) = -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 448.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method)
 Subcooled liquid VP: 6.74E-009 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): 2.354e+005
 log Kow used: -0.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 36.015 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.56E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.305E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.73 (KowWin est)
 Log Kaw used: -11.408 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.678
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6068
 Biowin2 (Non-Linear Model) : 0.6349
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6151 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4420 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2728
 Biowin6 (MITI Non-Linear Model): 0.2602
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4004
 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): 8.99E-007 Pa (6.74E-009 mm Hg)
 Log Koa (Koawin est ): 10.678
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.34 
 Octanol/air (Koa) model: 0.0117 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.992 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0678 E-12 cm3/molecule-sec
 Half-Life = 1.513 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.160 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6505
 Log Koc: 3.813 

 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: -0.73 (estimated)

 Volatilization from Water:
 Henry LC: 9.56E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.177E+009 hours (3.407E+008 days)
 Half-Life from Model Lake : 8.92E+010 hours (3.717E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.000223 36.3 1000 
 Water 46.3 900 1000 
 Soil 53.6 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 974 hr




 

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