ChemSpider 2D Image | MFCD05664210 | C16H10

MFCD05664210

  • Molecular FormulaC16H10
  • Average mass202.251 Da
  • Monoisotopic mass202.078247 Da
  • ChemSpider ID158381

More details:

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

32870-98-7 [RN]
9-Ethinylphenanthren [German] [ACD/IUPAC Name]
9-ETHYNYLPHENANTHRENE [ACD/IUPAC Name]
9-Éthynylphénanthrène [French] [ACD/IUPAC Name]
MFCD05664210
Phenanthrene, 9-ethynyl- [ACD/Index Name]
Phenanthrene,9-ethynyl-

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

521167_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 377.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±0.8 kJ/mol
Flash Point: 174.0±13.4 °C
Index of Refraction: 1.713
Molar Refractivity: 68.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2977.69
ACD/KOC (pH 5.5): 10670.81
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2977.69
ACD/KOC (pH 7.4): 10670.81
Polar Surface Area: 0 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 175.8±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 9.73E-005 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):  0.3811
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.520E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1844
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1332
     BioHC Half-Life (days)     :  13.5901

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.013 Pa (9.73E-005 mm Hg)
  Log Koa (Koawin est  ): 7.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  2.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00828 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.00173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8005 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.300 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.654E+004
      Log Koc:  4.823 

 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 = 2.851 (BCF = 709.7)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.14  hours   (3.131 days)
    Half-Life from Model Lake :      938.9  hours   (39.12 days)

 Removal In Wastewater Treatment:
    Total removal:              61.80  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.02  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            18.2         1000       
   Water     20.8            360          1000       
   Soil      67.7            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 516 hr

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