ChemSpider 2D Image | 4-(1-Methoxy-1-phenylethyl)biphenyl | C21H20O

4-(1-Methoxy-1-phenylethyl)biphenyl

  • Molecular FormulaC21H20O
  • Average mass288.383 Da
  • Monoisotopic mass288.151428 Da
  • ChemSpider ID205743

More details:

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

4-(1-Methoxy-1-phenylethyl)biphenyl [ACD/IUPAC Name]
4-(1-Methoxy-1-phenylethyl)biphenyl [German] [ACD/IUPAC Name]
4-(1-Méthoxy-1-phényléthyl)biphényle [French] [ACD/IUPAC Name]
Benzene, (1-[1,1'-biphenyl]-4-yl-1-methoxyethyl)- [ACD/Index Name]
1-(1-methoxy-1-phenylethyl)-4-phenylbenzene
1-(biphenyl-4-yl)-1-phenylethyl methyl ether
6337-76-4 [RN]
71897-59-1 [RN]

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

NSC133935 [DBID]
NSC37523 [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: 398.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 213.6±6.9 °C
Index of Refraction: 1.576
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13535.22
ACD/KOC (pH 5.5): 31542.15
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13535.22
ACD/KOC (pH 7.4): 31542.15
Polar Surface Area: 9 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 274.4±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-007  (Modified Grain method)
    Subcooled liquid VP: 6.59E-006 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):  0.2246
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3351
   Biowin2 (Non-Linear Model)     :   0.0666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0391
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8142
 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):  0.000879 Pa (6.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.00447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0524 E-12 cm3/molecule-sec
      Half-Life =     0.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+005
      Log Koc:  5.068 

 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 = 3.632 (BCF = 4290)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1737  hours   (72.37 days)
    Half-Life from Model Lake : 1.909E+004  hours   (795.4 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.288           19.7         1000       
   Water     5.97            900          1000       
   Soil      45.2            1.8e+003     1000       
   Sediment  48.6            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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