1,1-DIPHENYLHEPTANE C19H24 structure

Flashcard maker : Maxim Beck

Molecular FormulaC19H24
Average mass252.394 Da
Density0.9±0.1 g/cm3
Boiling Point333.5±0.0 °C at 760 mmHg
Flash Point174.6±10.3 °C
Molar Refractivity83.4±0.3 cm3
Polarizability33.0±0.5 10-24cm3
Surface Tension35.5±3.0 dyne/cm
Molar Volume268.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      14 °C Jean-Claude Bradley Open Melting Point Dataset 24974
  • Gas Chromatography
    • Retention Index (Kovats):

      1999 (estimated with error: 55) NIST Spectra mainlib_34828, replib_12233, replib_34442

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

Density: 0.9±0.1 g/cm3
Boiling Point: 333.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.4±0.8 kJ/mol
Flash Point: 174.6±10.3 °C
Index of Refraction: 1.533
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 138056.42
ACD/KOC (pH 5.5): 166276.16
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 138056.42
ACD/KOC (pH 7.4): 166276.16
Polar Surface Area: 0 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 268.6±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) = 6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 344.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000324 (Modified Grain method)
 MP (exp database): 14 deg C
 BP (exp database): 333.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.05243
 log Kow used: 6.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.004763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.63E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.052E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.61 (KowWin est)
 Log Kaw used: -0.969 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.579
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0467
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9089 (weeks )
 Biowin4 (Primary Survey Model) : 3.6939 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2812
 Biowin6 (MITI Non-Linear Model): 0.2441
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0306
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5819
 BioHC Half-Life (days) : 38.1854

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0432 Pa (0.000324 mm Hg)
 Log Koa (Koawin est ): 7.579
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.94E-005 
 Octanol/air (Koa) model: 9.31E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0025 
 Mackay model : 0.00552 
 Octanol/air (Koa) model: 0.000744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.6064 E-12 cm3/molecule-sec
 Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.898 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.262E+005
 Log Koc: 5.630 

 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 = 4.386 (BCF = 2.433e+004)
 log Kow used: 6.61 (estimated)

 Volatilization from Water:
 Henry LC: 0.00263 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.975 hours
 Half-Life from Model Lake : 154.8 hours (6.448 days)

 Removal In Wastewater Treatment:
 Total removal: 93.65 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.38 percent
 Total to Air: 0.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.565 13.8 1000 
 Water 4.69 360 1000 
 Soil 32.4 720 1000 
 Sediment 62.4 3.24e+003 0 
 Persistence Time: 1.07e+003 hr


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