ChemSpider 2D Image | Octane, 3,7-dimethyl-1-(2,5-xylyl)- | C18H30

Octane, 3,7-dimethyl-1-(2,5-xylyl)-

  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID123967

More details:

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

1,4-Dimethyl-2-(3,7-dimethyloctyl)benzene
2-(3,7-Dimethyloctyl)-1,4-dimethylbenzene [ACD/IUPAC Name]
2-(3,7-Diméthyloctyl)-1,4-diméthylbenzène [French] [ACD/IUPAC Name]
2-(3,7-Dimethyloctyl)-1,4-dimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-(3,7-dimethyloctyl)-1,4-dimethyl- [ACD/Index Name]
Octane, 3,7-dimethyl-1- (2,5-xylyl)-
Octane, 3,7-dimethyl-1-(2,5-xylyl)-
1,4-Dimethyl-2-(3, 7-dimethyloctyl)benzene
19550-60-8 [RN]
Benzene,2-(3,7-dimethyloctyl)-1,4-dimethyl-

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

NSC112735 [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: 326.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.6±0.8 kJ/mol
Flash Point: 147.1±7.8 °C
Index of Refraction: 1.485
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 202032.11
ACD/KOC (pH 5.5): 218371.39
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 202032.11
ACD/KOC (pH 7.4): 218371.39
Polar Surface Area: 0 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 287.6±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000696  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  0.004369
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-002  atm-m3/mole
   Group Method:   2.34E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.166E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  0.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.7757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1284
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7820
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3399
     BioHC Half-Life (days)     :  21.8739

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 7.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  5.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.000421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4014 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.367E+005
      Log Koc:  5.136 

 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 = 3.566 (BCF = 3684)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.606  hours
    Half-Life from Model Lake :      149.1  hours   (6.215 days)

 Removal In Wastewater Treatment:
    Total removal:              94.32  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.54  percent
    Total to Air:                2.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           9.04         1000       
   Water     1.93            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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