1,4-Bis(hexyloxy)benzene C18H30O2 structure – Flashcards

Flashcard maker : Anna Collins

Molecular Formula C18H30O2
Average mass 278.430 Da
Density 0.9±0.1 g/cm3
Boiling Point 373.6±15.0 °C at 760 mmHg
Flash Point 126.3±19.9 °C
Molar Refractivity 85.9±0.3 cm3
Polarizability 34.1±0.5 10-24cm3
Surface Tension 31.8±3.0 dyne/cm
Molar Volume 302.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 0.9±0.1 g/cm3
Boiling Point: 373.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 126.3±19.9 °C
Index of Refraction: 1.480
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 67142.46
ACD/KOC (pH 5.5): 99253.45
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 67142.46
ACD/KOC (pH 7.4): 99253.45
Polar Surface Area: 18 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 302.5±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) = 7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000133 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): 0.01512
 log Kow used: 7.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.004506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.21E-004 atm-m3/mole
 Group Method: 1.02E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.494E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.07 (KowWin est)
 Log Kaw used: -1.882 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.952
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0957
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0643 (weeks )
 Biowin4 (Primary Survey Model) : 4.1384 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8021
 Biowin6 (MITI Non-Linear Model): 0.8751
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2757
 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): 0.0177 Pa (0.000133 mm Hg)
 Log Koa (Koawin est ): 8.952
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000169 
 Octanol/air (Koa) model: 0.00022 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00607 
 Mackay model : 0.0134 
 Octanol/air (Koa) model: 0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.9429 E-12 cm3/molecule-sec
 Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.622 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.819E+004
 Log Koc: 4.582 

 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 = 3.220 (BCF = 1659)
 log Kow used: 7.07 (estimated)

 Volatilization from Water:
 Henry LC: 0.102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.712 hours
 Half-Life from Model Lake : 158.6 hours (6.608 days)

 Removal In Wastewater Treatment:
 Total removal: 94.72 percent
 Total biodegradation: 0.69 percent
 Total sludge adsorption: 88.48 percent
 Total to Air: 5.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.21 5.24 1000 
 Water 4.09 360 1000 
 Soil 29.6 720 1000 
 Sediment 66.1 3.24e+003 0 
 Persistence Time: 1.17e+003 hr


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