N,N-Diethyl-1,5-dimethylhexylamine C12H27N structure

Flashcard maker : Jaxon Craft

Molecular Formula C12H27N
Average mass 185.350 Da
Density 0.8±0.1 g/cm3
Boiling Point 202.9±8.0 °C at 760 mmHg
Flash Point 63.5±8.5 °C
Molar Refractivity 61.3±0.3 cm3
Polarizability 24.3±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 234.6±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 202.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 63.5±8.5 °C
Index of Refraction: 1.435
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.41
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 5.74
Polar Surface Area: 3 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 234.6±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) = 4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.342 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 109.8
 log Kow used: 4.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 135.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.68E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.597E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.31 (KowWin est)
 Log Kaw used: -1.718 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.028
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4540
 Biowin2 (Non-Linear Model) : 0.1363
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5348 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2237
 Biowin6 (MITI Non-Linear Model): 0.1652
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8384
 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): 41.7 Pa (0.313 mm Hg)
 Log Koa (Koawin est ): 6.028
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.19E-008 
 Octanol/air (Koa) model: 2.62E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.6E-006 
 Mackay model : 5.75E-006 
 Octanol/air (Koa) model: 2.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 113.0258 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.136 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.17E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3170
 Log Koc: 3.501 

 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 = 2.620 (BCF = 416.7)
 log Kow used: 4.31 (estimated)

 Volatilization from Water:
 Henry LC: 0.000468 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.093 hours
 Half-Life from Model Lake : 147.9 hours (6.162 days)

 Removal In Wastewater Treatment:
 Total removal: 52.67 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 42.92 percent
 Total to Air: 9.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.16 2.27 1000 
 Water 9.85 900 1000 
 Soil 85.2 1.8e+003 1000 
 Sediment 4.78 8.1e+003 0 
 Persistence Time: 988 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member