ChemSpider 2D Image | 1-Methoxy-4-phenoxybenzene | C13H12O2

1-Methoxy-4-phenoxybenzene

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID66859

More details:

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

1655-69-2 [RN]
1-Methoxy-4-phenoxybenzene [ACD/IUPAC Name]
1-Methoxy-4-phenoxy-benzene
1-Méthoxy-4-phénoxybenzène [French] [ACD/IUPAC Name]
1-Methoxy-4-phenoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-methoxy-4-phenoxy- [ACD/Index Name]
p-Methoxyphenyl phenyl ether
Benzene,1-methoxy-4-phenoxy-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL398021/
MFCD00797843
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-32896 [DBID]
NSC18747 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1632 (estimated with error: 68) NIST Spectra mainlib_8954, replib_51023

    • Retention Index (Lee):

      284.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 1655692; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri

    • Retention Index (Linear):

      1630.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 1655692; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 116.5±22.1 °C
Index of Refraction: 1.559
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.80
ACD/KOC (pH 5.5): 2383.56
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.80
ACD/KOC (pH 7.4): 2383.56
Polar Surface Area: 18 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 184.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000725  (Modified Grain method)
    Subcooled liquid VP: 0.00182 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):  12.96
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-006  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -3.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5813
   Biowin6 (MITI Non-Linear Model):   0.6204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4719
 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):  0.243 Pa (0.00182 mm Hg)
  Log Koa (Koawin est  ): 7.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000446 
       Mackay model           :  0.000988 
       Octanol/air (Koa) model:  0.000928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2540 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1828
      Log Koc:  3.262 

 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 = 2.480 (BCF = 302.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.078  hours
    Half-Life from Model Lake :        174  hours   (7.252 days)

 Removal In Wastewater Treatment:
    Total removal:              41.29  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    34.72  percent
    Total to Air:                6.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           9.42         1000       
   Water     11.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1e+003 hr

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