ChemSpider 2D Image | 2-Phenyl-anisol | C13H12O

2-Phenyl-anisol

  • Molecular FormulaC13H12O
  • Average mass184.234 Da
  • Monoisotopic mass184.088821 Da
  • ChemSpider ID6574

More details:






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

1,1'-Biphenyl, 2-methoxy- [ACD/Index Name]
2-Methoxybiphenyl [ACD/IUPAC Name]
2-Methoxybiphenyl [German] [ACD/IUPAC Name]
2-Méthoxybiphényle [French] [ACD/IUPAC Name]
2-Phenyl-anisol
86-26-0 [RN]
Biphenyl-2-yl methyl ether
"1,1`-BIPHENYL, 2-METHOXY-"
"1,1`-BIPHENYL, 2-METHOXY-"|"2-METHOXY-1,1`-BIPHENYL"
"2-METHOXY-1,1`-BIPHENYL"
More...

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

196460_ALDRICH [DBID]
AI3-00236 [DBID]
BRN 2045749 [DBID]
NSC 2148 [DBID]
NSC2148 [DBID]
ZINC01577178 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01063
  • Gas Chromatography
    • Retention Index (Kovats):

      1556 (estimated with error: 68) NIST Spectra mainlib_118449, replib_7756, replib_236053, replib_250179
    • Retention Index (Normal Alkane):

      1511 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 86260; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1574 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 86260; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 274.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 101.3±8.0 °C
Index of Refraction: 1.557
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.47
ACD/KOC (pH 5.5): 3195.58
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.47
ACD/KOC (pH 7.4): 3195.58
Polar Surface Area: 9 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 178.7±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00707  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  274 deg C
    Subcooled liquid VP: 0.00767 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):  27.7
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-005  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -2.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9198
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7559  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4336
   Biowin6 (MITI Non-Linear Model):   0.4086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  1.02 Pa (0.00767 mm Hg)
  Log Koa (Koawin est  ): 6.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5794 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4542
      Log Koc:  3.657 

 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 = 2.255 (BCF = 180)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.682  hours
    Half-Life from Model Lake :        154  hours   (6.416 days)

 Removal In Wastewater Treatment:
    Total removal:              32.61  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.79  percent
    Total to Air:               10.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            13.1         1000       
   Water     17.8            360          1000       
   Soil      78.9            720          1000       
   Sediment  1.61            3.24e+003    0          
     Persistence Time: 428 hr




                    

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