2,2′-Biphenyldicarbaldehyde C14H10O2 structure – Flashcards

Flashcard maker : Patrick Marsh

C14H10O2 structure
Molecular Formula C14H10O2
Average mass 210.228 Da
Density 1.2±0.1 g/cm3
Boiling Point 403.5±38.0 °C at 760 mmHg
Flash Point 151.1±23.8 °C
Molar Refractivity 64.4±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 48.9±3.0 dyne/cm
Molar Volume 178.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      64 °C TCI B2056
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      64 °C TCI
      64 °C TCI B2056
  • Gas Chromatography
    • Retention Index (Kovats):

      1970 (estimated with error: 45) NIST Spectra mainlib_149641, replib_196018
    • Retention Index (Lee):

      311.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Description: 50C (2min) =; 25C/min =; 150C =; 4C/min =; 325C; CAS no: 1210055; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Helmig, D.; Harger, W.P., OH radical-initiated gas-phase reaction products of phenanthrene, Sci. Total Environ., 148, 1994, 11-21.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 151.1±23.8 °C
Index of Refraction: 1.643
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.90
ACD/KOC (pH 5.5): 587.94
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.90
ACD/KOC (pH 7.4): 587.94
Polar Surface Area: 34 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 178.1±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) = 3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 366.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.26E-006 (Modified Grain method)
 Subcooled liquid VP: 5.26E-005 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): 72.9
 log Kow used: 3.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 108.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.57E-009 atm-m3/mole
 Group Method: 1.17E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.375E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.19 (KowWin est)
 Log Kaw used: -6.979 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.169
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2167
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7792 (weeks )
 Biowin4 (Primary Survey Model) : 3.9377 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9752
 Biowin6 (MITI Non-Linear Model): 0.9481
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3178
 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): 0.00701 Pa (5.26E-005 mm Hg)
 Log Koa (Koawin est ): 10.169
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000428 
 Octanol/air (Koa) model: 0.00362 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0152 
 Mackay model : 0.0331 
 Octanol/air (Koa) model: 0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 35.9869 E-12 cm3/molecule-sec
 Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.567 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 253.9
 Log Koc: 2.405 

 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 = 1.757 (BCF = 57.2)
 log Kow used: 3.19 (estimated)

 Volatilization from Water:
 Henry LC: 1.17E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.256E+004 hours (3023 days)
 Half-Life from Model Lake : 7.917E+005 hours (3.299E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 7.67 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.53 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 0.157 7.13 1000 
 Water 18.5 360 1000 
 Soil 80.9 720 1000 
 Sediment 0.444 3.24e+003 0 
 Persistence Time: 672 hr


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