3-(2-Butoxy-1-naphthyl)propanoate C17H19O3 structure

C17H19O3 structure
Molecular Formula C17H19O3
Average mass 271.332 Da
Density
Boiling Point 439.5±20.0 °C at 760 mmHg
Flash Point 159.3±15.3 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 439.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 159.3±15.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 107.33
ACD/KOC (pH 5.5): 485.37
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 7.69
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 421.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 161.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.98E-008 (Modified Grain method)
 Subcooled liquid VP: 2.48E-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): 2.29
 log Kow used: 5.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.7616 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.93E-010 atm-m3/mole
 Group Method: 1.31E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.562E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.02 (KowWin est)
 Log Kaw used: -7.489 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.509
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9856
 Biowin2 (Non-Linear Model) : 0.9885
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1273 (weeks )
 Biowin4 (Primary Survey Model) : 4.1180 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4700
 Biowin6 (MITI Non-Linear Model): 0.3669
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2132
 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): 0.000331 Pa (2.48E-006 mm Hg)
 Log Koa (Koawin est ): 12.509
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00907 
 Octanol/air (Koa) model: 0.793 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.247 
 Mackay model : 0.421 
 Octanol/air (Koa) model: 0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 130.9543 E-12 cm3/molecule-sec
 Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.980 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.334 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2496
 Log Koc: 3.397 

 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 = 0.750 (BCF = 5.623)
 log Kow used: 5.02 (estimated)

 Volatilization from Water:
 Henry LC: 1.31E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.376E+005 hours (3.073E+004 days)
 Half-Life from Model Lake : 8.046E+006 hours (3.353E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 78.33 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.64 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 0.0234 1.96 1000 
 Water 13.4 360 1000 
 Soil 70.6 720 1000 
 Sediment 16 3.24e+003 0 
 Persistence Time: 838 hr




 

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