ChemSpider 2D Image | Simonellite | C19H24

Simonellite

  • Molecular FormulaC19H24
  • Average mass252.394 Da
  • Monoisotopic mass252.187805 Da
  • ChemSpider ID153688

More details:






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

7-Isopropyl-1,1-dimethyl-1,2,3,4-tetrahydrophenanthren [German] [ACD/IUPAC Name]
7-Isopropyl-1,1-dimethyl-1,2,3,4-tetrahydrophenanthrene [ACD/IUPAC Name]
7-Isopropyl-1,1-diméthyl-1,2,3,4-tétrahydrophénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 1,2,3,4-tetrahydro-1,1-dimethyl-7-(1-methylethyl)- [ACD/Index Name]
Simonellite [Wiki]
1,1-DIMETHYL-7-(PROPAN-2-YL)-1,2,3,4-TETRAHYDROPHENANTHRENE
27530-79-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 362.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.5±0.8 kJ/mol
Flash Point: 186.4±13.1 °C
Index of Refraction: 1.566
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51602.68
ACD/KOC (pH 5.5): 82207.74
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51602.68
ACD/KOC (pH 7.4): 82207.74
Polar Surface Area: 0 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 258.9±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  0.009757
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-003  atm-m3/mole
   Group Method:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.786E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -1.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5528
   Biowin2 (Non-Linear Model)     :   0.2415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7368
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.1970
     BioHC Half-Life (days)     : 1573.8718

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 8.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.00803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8207 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 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    :  2.527E+005
      Log Koc:  5.403 

 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 = 4.179 (BCF = 1.51e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.249  hours
    Half-Life from Model Lake :      179.6  hours   (7.482 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0362          2.34         1000       
   Water     1.98            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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