Bis-tris methane C8H19NO5 structure

C8H19NO5 structure
Molecular Formula C8H19NO5
Average mass 209.240 Da
Density 1.3±0.1 g/cm3
Boiling Point 466.2±40.0 °C at 760 mmHg
Flash Point 288.0±26.0 °C
Molar Refractivity 50.5±0.3 cm3
Polarizability 20.0±0.5 10-24cm3
Surface Tension 73.4±3.0 dyne/cm
Molar Volume 155.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 288.0±26.0 °C
Index of Refraction: 1.563
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 104 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 155.4±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) = -2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 412.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 156.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.09E-010 (Modified Grain method)
 Subcooled liquid VP: 1.35E-008 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): 1e+006
 log Kow used: -2.83 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.84E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.677E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.83 (KowWin est)
 Log Kaw used: -12.395 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.565
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0524
 Biowin2 (Non-Linear Model) : 0.8429
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0697 (weeks )
 Biowin4 (Primary Survey Model) : 3.7517 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2240
 Biowin6 (MITI Non-Linear Model): 0.9832
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2727
 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): 1.8E-006 Pa (1.35E-008 mm Hg)
 Log Koa (Koawin est ): 9.565
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67 
 Octanol/air (Koa) model: 0.000902 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.984 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 0.0673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 108.1724 E-12 cm3/molecule-sec
 Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.187 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.988 (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]:
 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: -2.83 (estimated)

 Volatilization from Water:
 Henry LC: 9.84E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.607E+010 hours (3.586E+009 days)
 Half-Life from Model Lake : 9.389E+011 hours (3.912E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.73e-005 2.37 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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