1,1′-Buta-1,3-diyne-1,4-diyldicyclohexanol C16H22O2 structure

C16H22O2 structure
Molecular Formula C16H22O2
Average mass 246.345 Da
Density 1.1±0.1 g/cm3
Boiling Point 431.4±38.0 °C at 760 mmHg
Flash Point 204.2±21.4 °C
Molar Refractivity 71.2±0.4 cm3
Polarizability 28.2±0.5 10-24cm3
Surface Tension 55.6±5.0 dyne/cm
Molar Volume 217.2±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±6.0 kJ/mol
Flash Point: 204.2±21.4 °C
Index of Refraction: 1.569
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.70
ACD/KOC (pH 5.5): 1763.05
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.69
ACD/KOC (pH 7.4): 1763.02
Polar Surface Area: 40 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 217.2±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) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 371.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method)
 Subcooled liquid VP: 5.71E-007 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): 4.958
 log Kow used: 4.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1278.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.77E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.870E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -5.812 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.142
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2624
 Biowin2 (Non-Linear Model) : 0.0192
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2305 (months )
 Biowin4 (Primary Survey Model) : 3.1854 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3117
 Biowin6 (MITI Non-Linear Model): 0.1942
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0325
 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): 7.61E-005 Pa (5.71E-007 mm Hg)
 Log Koa (Koawin est ): 10.142
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0394 
 Octanol/air (Koa) model: 0.0034 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.587 
 Mackay model : 0.759 
 Octanol/air (Koa) model: 0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.4203 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.331 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
 Half-Life = 191.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 147.6
 Log Koc: 2.169 

 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 = 2.635 (BCF = 431.5)
 log Kow used: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 3.77E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.438E+004 hours (1016 days)
 Half-Life from Model Lake : 2.661E+005 hours (1.109E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 46.89 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.44 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 0.0552 2.66 1000 
 Water 11.6 1.44e+003 1000 
 Soil 80.7 2.88e+003 1000 
 Sediment 7.67 1.3e+004 0 
 Persistence Time: 1.92e+003 hr




 

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