4-Dodecylaniline C18H31N structure

C18H31N structure
Molecular Formula C18H31N
Average mass 261.445 Da
Density 0.9±0.1 g/cm3
Boiling Point 364.0±0.0 °C at 760 mmHg
Flash Point 162.7±8.3 °C
Molar Refractivity 86.4±0.3 cm3
Polarizability 34.2±0.5 10-24cm3
Surface Tension 35.6±3.0 dyne/cm
Molar Volume 289.6±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 364.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 162.7±8.3 °C
Index of Refraction: 1.508
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 160292.66
ACD/KOC (pH 5.5): 172359.95
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205020.44
ACD/KOC (pH 7.4): 220454.97
Polar Surface Area: 26 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 289.6±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) = 7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 368.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.5E-005 (Modified Grain method)
 MP (exp database): 40.5 deg C
 BP (exp database): 220-221 @ 15 mm Hg deg C
 Subcooled liquid VP: 4.83E-005 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): 0.02043
 log Kow used: 7.03 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 600 mg/L (25 deg C)
 Exper. Ref: MONSANTO MATERIAL SAFETY DATA SHEET

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.019483 mg/L
 Wat Sol (Exper. database match) = 600.00
 Exper. Ref: MONSANTO MATERIAL SAFETY DATA SHEET

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.74E-005 atm-m3/mole
 Group Method: 1.14E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.03 (KowWin est)
 Log Kaw used: -2.713 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.743
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5524
 Biowin2 (Non-Linear Model) : 0.4526
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7099 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5627 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2484
 Biowin6 (MITI Non-Linear Model): 0.1710
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0826
 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): 0.00644 Pa (4.83E-005 mm Hg)
 Log Koa (Koawin est ): 9.743
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000466 
 Octanol/air (Koa) model: 0.00136 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0165 
 Mackay model : 0.0359 
 Octanol/air (Koa) model: 0.098 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 146.3298 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.877 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.384E+004
 Log Koc: 4.805 

 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 = 3.275 (BCF = 1885)
 log Kow used: 7.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.000114 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.954 hours
 Half-Life from Model Lake : 244.2 hours (10.17 days)

 Removal In Wastewater Treatment:
 Total removal: 93.86 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.07 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0282 1.75 1000 
 Water 2.13 900 1000 
 Soil 29.1 1.8e+003 1000 
 Sediment 68.7 8.1e+003 0 
 Persistence Time: 2.97e+003 hr




 

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