N,N-Dimethyl-1-tetradecanamine C16H35N structure

C16H35N structure
Molecular Formula C16H35N
Average mass 241.456 Da
Density 0.8±0.1 g/cm3
Boiling Point 296.0±3.0 °C at 760 mmHg
Flash Point 124.9±4.7 °C
Molar Refractivity 79.9±0.3 cm3
Polarizability 31.7±0.5 10-24cm3
Surface Tension 28.7±3.0 dyne/cm
Molar Volume 299.9±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 296.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 124.9±4.7 °C
Index of Refraction: 1.446
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 96.46
ACD/KOC (pH 5.5): 122.70
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 563.93
ACD/KOC (pH 7.4): 717.36
Polar Surface Area: 3 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 299.9±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) = 6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 292.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00201 (Modified Grain method)
 Subcooled liquid VP: 0.00294 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): 0.8787
 log Kow used: 6.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.44805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.45E-003 atm-m3/mole
 Group Method: 9.74E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.268E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.42 (KowWin est)
 Log Kaw used: -1.227 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.647
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5358
 Biowin2 (Non-Linear Model) : 0.3102
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7091 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4804 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5526
 Biowin6 (MITI Non-Linear Model): 0.5883
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4573
 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): 0.392 Pa (0.00294 mm Hg)
 Log Koa (Koawin est ): 7.647
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.65E-006 
 Octanol/air (Koa) model: 1.09E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000276 
 Mackay model : 0.000612 
 Octanol/air (Koa) model: 0.00087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.0733 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.336 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.448E+004
 Log Koc: 4.648 

 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 = 2.746 (BCF = 556.7)
 log Kow used: 6.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.00974 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.679 hours
 Half-Life from Model Lake : 148.6 hours (6.192 days)

 Removal In Wastewater Treatment:
 Total removal: 93.74 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 90.41 percent
 Total to Air: 2.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0594 2.67 1000 
 Water 2.65 900 1000 
 Soil 35.2 1.8e+003 1000 
 Sediment 62.1 8.1e+003 0 
 Persistence Time: 2.45e+003 hr




 

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