ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-3-methyladamantane | C19H26

1-(3,4-Dimethylphenyl)-3-methyladamantane

  • Molecular FormulaC19H26
  • Average mass254.410 Da
  • Monoisotopic mass254.203445 Da
  • ChemSpider ID2981859

More details:

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

1-(3,4-Dimethylphenyl)-3-methyladamantan [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-3-methyladamantane [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-3-méthyladamantane [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane, 1-(3,4-dimethylphenyl)-3-methyl- [ACD/Index Name]
1-(3,4-dimethylphenyl)-3-methyltricyclo[3.3.1.13,7]decane
3-(3,4-Dimethyl-phenyl)-1-methyl-adamantane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.1±0.8 kJ/mol
Flash Point: 166.1±7.8 °C
Index of Refraction: 1.572
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 37068.18
ACD/KOC (pH 5.5): 64874.59
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 37068.18
ACD/KOC (pH 7.4): 64874.59
Polar Surface Area: 0 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 245.7±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000441 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):  0.01733
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-002  atm-m3/mole
   Group Method:   3.97E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -0.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3679
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0630  (months      )
   Biowin4 (Primary Survey Model) :   3.0367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.1339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5830
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3691
     BioHC Half-Life (days)     : 2339.2625

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0588 Pa (0.000441 mm Hg)
  Log Koa (Koawin est  ): 7.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  8.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  0.000654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8851 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.503E+005
      Log Koc:  5.399 

 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 = 4.597 (BCF = 3.956e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.98  hours
    Half-Life from Model Lake :      177.2  hours   (7.382 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0838          8.59         1000       
   Water     1.51            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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