1,3-Diphenylbutane C16H18 structure – Flashcards

Flashcard maker : Owen Clarke

C16H18 structure
Molecular Formula C16H18
Average mass 210.314 Da
Density 1.0±0.1 g/cm3
Boiling Point 295.1±10.0 °C at 760 mmHg
Flash Point 134.3±9.7 °C
Molar Refractivity 69.6±0.3 cm3
Polarizability 27.6±0.5 10-24cm3
Surface Tension 36.9±3.0 dyne/cm
Molar Volume 216.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1701 (estimated with error: 55) NIST Spectra mainlib_149665

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.8 kJ/mol
Flash Point: 134.3±9.7 °C
Index of Refraction: 1.555
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4610.63
ACD/KOC (pH 5.5): 14591.92
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4610.63
ACD/KOC (pH 7.4): 14591.92
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 216.7±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) = 5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000991 (Modified Grain method)
 Subcooled liquid VP: 0.00142 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): 0.5813
 log Kow used: 5.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.16208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-003 atm-m3/mole
 Group Method: 3.62E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.718E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.65 (KowWin est)
 Log Kaw used: -1.339 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.989
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0129
 Biowin2 (Non-Linear Model) : 0.9916
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6287 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4170 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1530
 Biowin6 (MITI Non-Linear Model): 0.1471
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0614
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4937
 BioHC Half-Life (days) : 31.1677

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.189 Pa (0.00142 mm Hg)
 Log Koa (Koawin est ): 6.989
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-005 
 Octanol/air (Koa) model: 2.39E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000572 
 Mackay model : 0.00127 
 Octanol/air (Koa) model: 0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.5864 E-12 cm3/molecule-sec
 Half-Life = 0.733 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.799 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.351E+004
 Log Koc: 4.803 

 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 = 3.649 (BCF = 4455)
 log Kow used: 5.65 (estimated)

 Volatilization from Water:
 Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.825 hours
 Half-Life from Model Lake : 163.3 hours (6.806 days)

 Removal In Wastewater Treatment:
 Total removal: 90.06 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.61 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.514 17.6 1000 
 Water 5.16 900 1000 
 Soil 50.8 1.8e+003 1000 
 Sediment 43.5 8.1e+003 0 
 Persistence Time: 1.7e+003 hr


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