ChemSpider 2D Image | 3,4,5,6-Tetramethylphenanthrene | C18H18

3,4,5,6-Tetramethylphenanthrene

  • Molecular FormulaC18H18
  • Average mass234.335 Da
  • Monoisotopic mass234.140854 Da
  • ChemSpider ID22220

More details:






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

3,4,5,6-Tetramethylphenanthren [German] [ACD/IUPAC Name]
3,4,5,6-Tetramethylphenanthrene [ACD/IUPAC Name]
3,4,5,6-Tétraméthylphénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 3,4,5,6-tetramethyl- [ACD/Index Name]
7343-06-8 [RN]
88812-00-4 [RN]
PHENANTHRENE, 3,4,5,6-TETRAMETHYL-, (S)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.7±0.8 kJ/mol
Flash Point: 194.9±21.4 °C
Index of Refraction: 1.650
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21752.04
ACD/KOC (pH 5.5): 44296.41
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21752.04
ACD/KOC (pH 7.4): 44296.41
Polar Surface Area: 0 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 222.8±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.005883
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-005  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -2.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8547
   Biowin2 (Non-Linear Model)     :   0.8797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2236
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9903
     BioHC Half-Life (days)     :  97.7979

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00453 Pa (3.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6824 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+005
      Log Koc:  5.192 

 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 = 4.331 (BCF = 2.145e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.08  hours   (1.17 days)
    Half-Life from Model Lake :      434.7  hours   (18.11 days)

 Removal In Wastewater Treatment:
    Total removal:              93.48  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0325          1.92         1000       
   Water     2.61            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.81e+003 hr




                    

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