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ChemSpider 2D Image | 3-[(4-Biphenylyloxy)methyl]-4-methoxybenzaldehyde | C21H18O3

3-[(4-Biphenylyloxy)methyl]-4-methoxybenzaldehyde

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID3582132

More details:

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

3-({[1,1'-biphenyl]-4-yloxy}methyl)-4-methoxybenzaldehyde
3-[(1,1'-biphenyl-4-yloxy)methyl]-4-methoxybenzaldehyde
3-[(4-Biphenylyloxy)methyl]-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-[(4-Biphenylyloxy)methyl]-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-[(4-Biphénylyloxy)méthyl]-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-[(biphenyl-4-yloxy)methyl]-4-methoxybenzaldehyde
832740-79-1 [RN]
Benzaldehyde, 3-[([1,1'-biphenyl]-4-yloxy)methyl]-4-methoxy- [ACD/Index Name]
3-(([1,1'-Biphenyl]-4-yloxy)methyl)-4-methoxybenzaldehyde
3-(Biphenyl-4-yloxymethyl)-4-methoxy-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02537556 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 502.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 250.2±16.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3448.03
    ACD/KOC (pH 5.5): 11851.88
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3448.03
    ACD/KOC (pH 7.4): 11851.88
    Polar Surface Area: 36 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 275.1±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  0.2616
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   1.90E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2725
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.5150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3008
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  4.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7822 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+004
      Log Koc:  4.410 

 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 = 3.415 (BCF = 2599)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.499E+004  hours   (2291 days)
    Half-Life from Model Lake :     6E+005  hours   (2.5E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0857          5.05         1000       
   Water     7.83            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  36.5            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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