ChemSpider 2D Image | 4'-Methyl-2-biphenylcarbaldehyde | C14H12O

4'-Methyl-2-biphenylcarbaldehyde

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID1163291

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,1'-Biphenyl]-2-carboxaldehyde, 4'-methyl- [ACD/Index Name]
16191-28-9 [RN]
4'-Methyl-[1,1'-biphenyl]-2-carbaldehyde
4'-Methyl-2-biphenylcarbaldehyd [German] [ACD/IUPAC Name]
4'-Methyl-2-biphenylcarbaldehyde [ACD/IUPAC Name]
4'-Méthyl-2-biphénylcarbaldéhyde [French] [ACD/IUPAC Name]
4'-Methylbiphenyl-2-carbaldehyde
4'-Methyl-biphenyl-2-carbaldehyde
[1,1'-Biphenyl]-2-carboxaldehyde,4'-methyl-
2-(4-methylphenyl)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01259590 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 343.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 191.2±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: 3.56
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 586.94
    ACD/KOC (pH 5.5): 3337.04
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 586.94
    ACD/KOC (pH 7.4): 3337.04
    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    :  2040
      Log Koc:  3.310 

 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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