ChemSpider 2D Image | 4-Methoxy-4'-methylbiphenyl | C14H14O

4-Methoxy-4'-methylbiphenyl

  • Molecular FormulaC14H14O
  • Average mass198.260 Da
  • Monoisotopic mass198.104462 Da
  • ChemSpider ID1355281

More details:

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

1,1'-Biphenyl, 4-methoxy-4'-methyl- [ACD/Index Name]
4-methoxy-4'-methyl-1,1'-biphenyl
4'-Methoxy-4-methyl-biphenyl
4-Methoxy-4'-methylbiphenyl [ACD/IUPAC Name]
4-Methoxy-4'-methylbiphenyl [German] [ACD/IUPAC Name]
4-Méthoxy-4'-méthylbiphényle [French] [ACD/IUPAC Name]
53040-92-9 [RN]
Methyl 4'-methylbiphenyl-4-yl ether
1-(4-METHOXYPHENYL)-4-METHYLBENZENE
124935-89-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/11435003 [DBID]
ZINC01987198 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 313.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 122.9±11.3 °C
    Index of Refraction: 1.552
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 579.32
    ACD/KOC (pH 5.5): 3305.99
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 579.32
    ACD/KOC (pH 7.4): 3305.99
    Polar Surface Area: 9 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 195.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000264  (Modified Grain method)
    Subcooled liquid VP: 0.000753 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):  8.034
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-005  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.573E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -2.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8397
   Biowin2 (Non-Linear Model)     :   0.9534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.3572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2007
 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):  0.1 Pa (0.000753 mm Hg)
  Log Koa (Koawin est  ): 7.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  5.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.000436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4804 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7206
      Log Koc:  3.858 

 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 = 2.677 (BCF = 474.9)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.665  hours
    Half-Life from Model Lake :        158  hours   (6.585 days)

 Removal In Wastewater Treatment:
    Total removal:              55.11  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    47.56  percent
    Total to Air:                7.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.733           12.5         1000       
   Water     9.96            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  5.81            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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