ChemSpider 2D Image | MFCD02685259 | C15H12O

MFCD02685259

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID530580

More details:






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

9-Methoxyphenanthren [German] [ACD/IUPAC Name]
9-Methoxyphenanthrene [ACD/IUPAC Name]
9-Méthoxyphénanthrène [French] [ACD/IUPAC Name]
Methyl 9-phenanthryl ether
methyl phenanthren-9-yl ether
MFCD02685259
Phenanthrene, 9-methoxy- [ACD/Index Name]
[5085-74-5]
5085-74-5 [RN]
9-Methoxy-phenanthrene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 375.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 150.8±8.5 °C
Index of Refraction: 1.680
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2016.55
ACD/KOC (pH 5.5): 8073.01
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2016.55
ACD/KOC (pH 7.4): 8073.01
Polar Surface Area: 9 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 181.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  0.5114
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-006  atm-m3/mole
   Group Method:   2.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.699E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.2567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 8.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  5.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.00424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2013 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.513E+004
      Log Koc:  4.180 

 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 = 2.708 (BCF = 510.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.09  hours   (1.754 days)
    Half-Life from Model Lake :      580.2  hours   (24.18 days)

 Removal In Wastewater Treatment:
    Total removal:              52.65  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.64  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0805          1.78         1000       
   Water     14.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  9.29            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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