Lemonile C11H17N structure

C11H17N structure
Molecular Formula C11H17N
Average mass 163.259 Da
Density 0.9±0.1 g/cm3
Boiling Point 266.0±19.0 °C at 760 mmHg
Flash Point 114.8±14.0 °C
Molar Refractivity 52.7±0.3 cm3
Polarizability 20.9±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 190.3±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 266.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.8±14.0 °C
Index of Refraction: 1.466
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.00
ACD/KOC (pH 5.5): 3243.15
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.00
ACD/KOC (pH 7.4): 3243.15
Polar Surface Area: 24 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 190.3±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) = 3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0143 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 15
 log Kow used: 3.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 171.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-003 atm-m3/mole
 Group Method: 5.23E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.96 (KowWin est)
 Log Kaw used: -1.105 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.065
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9768
 Biowin2 (Non-Linear Model) : 0.9952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7560 (weeks )
 Biowin4 (Primary Survey Model) : 3.5470 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4599
 Biowin6 (MITI Non-Linear Model): 0.3659
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5283
 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): 1.91 Pa (0.0143 mm Hg)
 Log Koa (Koawin est ): 5.065
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.57E-006 
 Octanol/air (Koa) model: 2.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.68E-005 
 Mackay model : 0.000126 
 Octanol/air (Koa) model: 2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 104.4749 E-12 cm3/molecule-sec
 Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.229 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.369686 E-17 cm3/molecule-sec
 Half-Life = 0.026 Days (at 7E11 mol/cm3)
 Half-Life = 38.050 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 857
 Log Koc: 2.933 

 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 = 2.347 (BCF = 222.2)
 log Kow used: 3.96 (estimated)

 Volatilization from Water:
 Henry LC: 0.000523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.734 hours
 Half-Life from Model Lake : 137 hours (5.707 days)

 Removal In Wastewater Treatment:
 Total removal: 39.82 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 25.96 percent
 Total to Air: 13.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0801 0.504 1000 
 Water 17.2 360 1000 
 Soil 80.7 720 1000 
 Sediment 2.01 3.24e+003 0 
 Persistence Time: 418 hr




 

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