1,1′-(1,3-Butadiyne-1,4-diyl)dicyclohexene C16H18 structure

C16H18 structure
Molecular Formula C16H18
Average mass 210.314 Da
Density 1.0±0.1 g/cm3
Boiling Point 356.2±35.0 °C at 760 mmHg
Flash Point 162.6±20.1 °C
Molar Refractivity 67.4±0.4 cm3
Polarizability 26.7±0.5 10-24cm3
Surface Tension 43.7±5.0 dyne/cm
Molar Volume 207.8±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 356.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.8±0.8 kJ/mol
Flash Point: 162.6±20.1 °C
Index of Refraction: 1.563
Molar Refractivity: 67.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14570.39
ACD/KOC (pH 5.5): 33250.68
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14570.39
ACD/KOC (pH 7.4): 33250.68
Polar Surface Area: 0 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 207.8±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) = 6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 321.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000174 (Modified Grain method)
 Subcooled liquid VP: 0.00121 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): 0.01899
 log Kow used: 6.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.536E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.76 (KowWin est)
 Log Kaw used: 0.264 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.496
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6474
 Biowin2 (Non-Linear Model) : 0.5055
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7344 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5443 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2566
 Biowin6 (MITI Non-Linear Model): 0.1684
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2711
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1866
 BioHC Half-Life (days) : 15.3689

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.161 Pa (0.00121 mm Hg)
 Log Koa (Koawin est ): 6.496
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.86E-005 
 Octanol/air (Koa) model: 7.69E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000671 
 Mackay model : 0.00149 
 Octanol/air (Koa) model: 6.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 295.8575 E-12 cm3/molecule-sec
 Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.030 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 14.793499 E-17 cm3/molecule-sec
 Half-Life = 0.077 Days (at 7E11 mol/cm3)
 Half-Life = 1.859 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.085E+004
 Log Koc: 4.850 

 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 = 4.504 (BCF = 3.195e+004)
 log Kow used: 6.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.499 hours
 Half-Life from Model Lake : 138 hours (5.748 days)

 Removal In Wastewater Treatment:
 Total removal: 94.50 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 88.73 percent
 Total to Air: 5.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0114 0.592 1000 
 Water 2.27 900 1000 
 Soil 31.4 1.8e+003 1000 
 Sediment 66.3 8.1e+003 0 
 Persistence Time: 2.73e+003 hr




 

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