ChemSpider 2D Image | 1,3,5-Trimethyl-2-octadecylbenzene | C27H48

1,3,5-Trimethyl-2-octadecylbenzene

  • Molecular FormulaC27H48
  • Average mass372.670 Da
  • Monoisotopic mass372.375610 Da
  • ChemSpider ID237270

More details:

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

1-(2,4,6-trimethylphenyl)octadecane
1,3,5-Trimethyl-2-octadecylbenzene [ACD/IUPAC Name]
1,3,5-Triméthyl-2-octadécylbenzène [French] [ACD/IUPAC Name]
1,3,5-Trimethyl-2-octadecylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3,5-trimethyl-2-octadecyl- [ACD/Index Name]
1-(2,4, 6-Trimethylphenyl)octadecane
1,3, 5-Trimethyl-2-n-octadecylbenzene
1,3,5-Trimethyl-2-n-octadecylbenzene
2,4, 6-Trimethyl-n-octadecylbenzene
2,4,6-Trimethyl-n-octadecylbenzene

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

NSC111323 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 467.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.2±0.8 kJ/mol
Flash Point: 243.0±15.9 °C
Index of Refraction: 1.484
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 13.09
ACD/LogD (pH 5.5): 11.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 435.2±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) =  12.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  8.97e-008
       log Kow used: 12.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7268e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-001  atm-m3/mole
   Group Method:   2.74E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.53  (KowWin est)
  Log Kaw used:  1.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8972
   Biowin2 (Non-Linear Model)     :   0.8663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.4244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5733
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7435
     BioHC Half-Life (days)     :  55.3940

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3336 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.11E+007
      Log Koc:  7.614 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 12.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.74 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.97  hours
    Half-Life from Model Lake :      183.4  hours   (7.64 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0526          3.87         1000       
   Water     1.88            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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