4′-Methyl-4-biphenylcarbaldehyde C14H12O structure

Flashcard maker : Ray Collins

C14H12O structure
Molecular Formula C14H12O
Average mass 196.245 Da
Density 1.1±0.1 g/cm3
Boiling Point 338.3±21.0 °C at 760 mmHg
Flash Point 184.7±8.3 °C
Molar Refractivity 62.4±0.3 cm3
Polarizability 24.7±0.5 10-24cm3
Surface Tension 41.4±3.0 dyne/cm
Molar Volume 182.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      108-113 °C Alfa Aesar H34249
      104-108 °C LabNetwork LN00204578
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-36268]
    • Safety:

      20/21/22 Novochemy
      [NC-36268]
      20/21/36/37/39 Novochemy
      [NC-36268]
      26-37-60 Alfa Aesar H34249
      36/37/38 Alfa Aesar H34249
      GHS07; GHS09 Novochemy
      [NC-36268]
      H315-H319-H335 Alfa Aesar H34249
      H332; H403 Novochemy
      [NC-36268]
      Irritant SynQuest 2715-1-19
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-36268]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H34249
      R52/53 Novochemy
      [NC-36268]
      Warning Alfa Aesar H34249
      Warning Novochemy
      [NC-36268]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 184.7±8.3 °C
Index of Refraction: 1.599
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 638.95
ACD/KOC (pH 5.5): 3546.15
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 638.95
ACD/KOC (pH 7.4): 3546.15
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 182.7±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) = 4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 337.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 88.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.5E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000266 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): 16.82
 log Kow used: 4.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-006 atm-m3/mole
 Group Method: 2.39E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.979E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.02 (KowWin est)
 Log Kaw used: -4.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.352
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9934
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7130 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6927 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6469
 Biowin6 (MITI Non-Linear Model): 0.7052
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1766
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0355 Pa (0.000266 mm Hg)
 Log Koa (Koawin est ): 8.352
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.46E-005 
 Octanol/air (Koa) model: 5.52E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00305 
 Mackay model : 0.00672 
 Octanol/air (Koa) model: 0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.2819 E-12 cm3/molecule-sec
 Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.760 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1999
 Log Koc: 3.301 

 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 = 2.397 (BCF = 249.2)
 log Kow used: 4.02 (estimated)

 Volatilization from Water:
 Henry LC: 2.39E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 344.6 hours (14.36 days)
 Half-Life from Model Lake : 3877 hours (161.5 days)

 Removal In Wastewater Treatment:
 Total removal: 31.06 percent
 Total biodegradation: 0.33 percent
 Total sludge adsorption: 30.64 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.424 11.5 1000 
 Water 16.8 900 1000 
 Soil 78.7 1.8e+003 1000 
 Sediment 4.15 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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