UNII:0W44HYL8T5 C6H15NO2 structure

C6H15NO2 structure
Molecular Formula C6H15NO2
Average mass 133.189 Da
Density 1.0±0.1 g/cm3
Boiling Point 254.4±15.0 °C at 760 mmHg
Flash Point 126.7±0.0 °C
Molar Refractivity 36.4±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 132.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 126.7±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.81
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 132.2±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) = -0.88
 Log Kow (Exper. database match) = -0.82
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0013 (Modified Grain method)
 MP (exp database): 44.5 deg C
 BP (exp database): 250 deg C
 VP (exp database): 1.25E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000195 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.82 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.7e+005 mg/L (25 deg C)
 Exper. Ref: EPA

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 870000.00
 Exper. Ref: EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.91E-011 atm-m3/mole
 Group Method: 1.90E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.82 (exp database)
 Log Kaw used: -8.549 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.729
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1554
 Biowin2 (Non-Linear Model) : 0.9886
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2492 (weeks )
 Biowin4 (Primary Survey Model) : 3.9578 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6698
 Biowin6 (MITI Non-Linear Model): 0.7508
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8400
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.026 Pa (0.000195 mm Hg)
 Log Koa (Koawin est ): 7.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000115 
 Octanol/air (Koa) model: 1.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00415 
 Mackay model : 0.00915 
 Octanol/air (Koa) model: 0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 101.6860 E-12 cm3/molecule-sec
 Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.262 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.82 (expkow database)

 Volatilization from Water:
 Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.778E+006 hours (4.074E+005 days)
 Half-Life from Model Lake : 1.067E+008 hours (4.445E+006 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 0.00162 2.52 1000 
 Water 39 360 1000 
 Soil 61 720 1000 
 Sediment 0.0714 3.24e+003 0 
 Persistence Time: 578 hr




 

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