Indobufen C18H17NO3 structure

C18H17NO3 structure
Molecular Formula C18H17NO3
Average mass 295.332 Da
Density 1.3±0.1 g/cm3
Boiling Point 518.1±50.0 °C at 760 mmHg
Flash Point 267.1±30.1 °C
Molar Refractivity 82.3±0.3 cm3
Polarizability 32.6±0.5 10-24cm3
Surface Tension 57.1±3.0 dyne/cm
Molar Volume 231.5±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 267.1±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 16.32
ACD/KOC (pH 5.5): 126.68
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.00
Polar Surface Area: 58 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 231.5±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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 480.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-009 (Modified Grain method)
MP (exp database): 183 deg C
Subcooled liquid VP: 8.28E-008 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): 51.57
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.89 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 : 1.33E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.402E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -11.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9445
Biowin2 (Non-Linear Model) : 0.9386
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7821 (weeks )
Biowin4 (Primary Survey Model) : 3.9441 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1914
Biowin6 (MITI Non-Linear Model): 0.0808
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4507
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): 1.1E-005 Pa (8.28E-008 mm Hg)
Log Koa (Koawin est ): 14.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.272 
Octanol/air (Koa) model: 29.2 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.908 
Mackay model : 0.956 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.4350 E-12 cm3/molecule-sec
Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.046 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 259.6
Log Koc: 2.414 
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 = 0.500 (BCF = 3.162)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 1.33E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.565E+009 hours (3.152E+008 days)
Half-Life from Model Lake : 8.253E+010 hours (3.439E+009 days)
Removal In Wastewater Treatment:
Total removal: 4.36 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 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 2.19e-005 10.1 1000 
Water 17.4 360 1000 
Soil 82.4 720 1000 
Sediment 0.205 3.24e+003 0 
Persistence Time: 768 hr

Click to predict properties on the Chemicalize site

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