Acequinocyl C24H32O4 structure

C24H32O4 structure
Molecular Formula C24H32O4
Average mass 384.509 Da
Density 1.1±0.1 g/cm3
Boiling Point 504.0±50.0 °C at 760 mmHg
Flash Point 215.9±30.2 °C
Molar Refractivity 109.6±0.4 cm3
Polarizability 43.4±0.5 10-24cm3
Surface Tension 43.2±5.0 dyne/cm
Molar Volume 354.7±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 215.9±30.2 °C
Index of Refraction: 1.530
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 691978.56
ACD/KOC (pH 5.5): 527118.31
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 691978.56
ACD/KOC (pH 7.4): 527118.31
Polar Surface Area: 60 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 354.7±5.0 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) = 7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 492.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 209.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.6E-010 (Modified Grain method)
 Subcooled liquid VP: 4.14E-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): 0.002672
 log Kow used: 7.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00079487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.31E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.710E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.21 (KowWin est)
 Log Kaw used: -6.420 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.630
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8608
 Biowin2 (Non-Linear Model) : 0.9286
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7430 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7466 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7247
 Biowin6 (MITI Non-Linear Model): 0.6861
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3486
 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): 5.52E-006 Pa (4.14E-008 mm Hg)
 Log Koa (Koawin est ): 13.630
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.543 
 Octanol/air (Koa) model: 10.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.952 
 Mackay model : 0.978 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.4487 E-12 cm3/molecule-sec
 Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.358 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.066E+004
 Log Koc: 4.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec
 Kb Half-Life at pH 8: 51.178 days 
 Kb Half-Life at pH 7: 1.401 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.186 (BCF = 153.6)
 log Kow used: 7.21 (estimated)

 Volatilization from Water:
 Henry LC: 9.31E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.233E+005 hours (5138 days)
 Half-Life from Model Lake : 1.345E+006 hours (5.606E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 93.92 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.14 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 0.0652 6.41 1000 
 Water 1.95 900 1000 
 Soil 32.1 1.8e+003 1000 
 Sediment 65.9 8.1e+003 0 
 Persistence Time: 3.28e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out