N-Caprylyldiethanolamine C12H27NO2 structure

C12H27NO2 structure
Molecular Formula C12H27NO2
Average mass 217.348 Da
Density 0.9±0.1 g/cm3
Boiling Point 342.4±17.0 °C at 760 mmHg
Flash Point 150.5±19.6 °C
Molar Refractivity 64.4±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 38.1±3.0 dyne/cm
Molar Volume 228.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 342.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.9±6.0 kJ/mol
Flash Point: 150.5±19.6 °C
Index of Refraction: 1.475
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 37.36
Polar Surface Area: 44 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 228.9±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) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 339.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 95.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method)
 Subcooled liquid VP: 5.09E-006 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): 8055
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.25E-010 atm-m3/mole
 Group Method: 2.34E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.763E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -7.593 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8647
 Biowin2 (Non-Linear Model) : 0.8555
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0823 (weeks )
 Biowin4 (Primary Survey Model) : 3.7741 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8469
 Biowin6 (MITI Non-Linear Model): 0.8969
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0847
 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): 0.000679 Pa (5.09E-006 mm Hg)
 Log Koa (Koawin est ): 9.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00442 
 Octanol/air (Koa) model: 0.000838 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.138 
 Mackay model : 0.261 
 Octanol/air (Koa) model: 0.0628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 114.7552 E-12 cm3/molecule-sec
 Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.118 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.13
 Log Koc: 1.118 

 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 = 0.790 (BCF = 6.169)
 log Kow used: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 6.25E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.381E+006 hours (5.754E+004 days)
 Half-Life from Model Lake : 1.507E+007 hours (6.278E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.10 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 0.0134 2.24 1000 
 Water 23.9 360 1000 
 Soil 76 720 1000 
 Sediment 0.0794 3.24e+003 0 
 Persistence Time: 678 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out