Quinaldaldehyde C10H7NO structure

C10H7NO structure
Molecular Formula C10H7NO
Average mass 157.169 Da
Density 1.2±0.1 g/cm3
Boiling Point 314.3±15.0 °C at 760 mmHg
Flash Point 151.9±27.8 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 55.3±3.0 dyne/cm
Molar Volume 128.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 151.9±27.8 °C
Index of Refraction: 1.687
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.75
ACD/KOC (pH 5.5): 282.35
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.07
ACD/KOC (pH 7.4): 287.12
Polar Surface Area: 30 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 128.4±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) = 1.86
 Log Kow (Exper. database match) = 2.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000812 (Modified Grain method)
 MP (exp database): 70-72 deg C
 Subcooled liquid VP: 0.00215 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): 1049
 log Kow used: 2.14 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (exp database)
 Log Kaw used: -7.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9573
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8742 (weeks )
 Biowin4 (Primary Survey Model) : 3.8176 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7053
 Biowin6 (MITI Non-Linear Model): 0.8104
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3861
 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): 0.287 Pa (0.00215 mm Hg)
 Log Koa (Koawin est ): 9.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.05E-005 
 Octanol/air (Koa) model: 0.000482 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000378 
 Mackay model : 0.000837 
 Octanol/air (Koa) model: 0.0371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.7618 E-12 cm3/molecule-sec
 Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000607 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 362.8
 Log Koc: 2.560 

 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 = 0.948 (BCF = 8.867)
 log Kow used: 2.14 (expkow database)

 Volatilization from Water:
 Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.267E+005 hours (1.778E+004 days)
 Half-Life from Model Lake : 4.656E+006 hours (1.94E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.40 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.30 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 0.0314 11.3 1000 
 Water 21.6 360 1000 
 Soil 78.3 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 710 hr




 

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