4-Butoxybenzaldehyde C11H14O2 structure

C11H14O2 structure
Molecular Formula C11H14O2
Average mass 178.228 Da
Density 1.0±0.1 g/cm3
Boiling Point 287.7±13.0 °C at 760 mmHg
Flash Point 123.8±13.4 °C
Molar Refractivity 53.6±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 36.2±3.0 dyne/cm
Molar Volume 174.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 123.8±13.4 °C
Index of Refraction: 1.526
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.43
ACD/KOC (pH 5.5): 584.14
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.43
ACD/KOC (pH 7.4): 584.14
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 174.6±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) = 3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 274.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00496 (Modified Grain method)
 Subcooled liquid VP: 0.00757 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): 91.55
 log Kow used: 3.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 99.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-006 atm-m3/mole
 Group Method: 6.14E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.26 (KowWin est)
 Log Kaw used: -4.119 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.379
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1877
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0678 (weeks )
 Biowin4 (Primary Survey Model) : 4.1334 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9701
 Biowin6 (MITI Non-Linear Model): 0.9621
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4356
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.01 Pa (0.00757 mm Hg)
 Log Koa (Koawin est ): 7.379
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.97E-006 
 Octanol/air (Koa) model: 5.87E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000107 
 Mackay model : 0.000238 
 Octanol/air (Koa) model: 0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.3042 E-12 cm3/molecule-sec
 Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.535 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 145.9
 Log Koc: 2.164 

 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 = 1.814 (BCF = 65.1)
 log Kow used: 3.26 (estimated)

 Volatilization from Water:
 Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 14.09 hours
 Half-Life from Model Lake : 265.7 hours (11.07 days)

 Removal In Wastewater Treatment:
 Total removal: 11.40 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.33 percent
 Total to Air: 2.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.812 7.07 1000 
 Water 22.4 360 1000 
 Soil 76.2 720 1000 
 Sediment 0.616 3.24e+003 0 
 Persistence Time: 441 hr




 

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