ChemSpider 2D Image | MFCD06411322 | C28H42

MFCD06411322

  • Molecular FormulaC28H42
  • Average mass378.633 Da
  • Monoisotopic mass378.328644 Da
  • ChemSpider ID17345271

More details:

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

1,4-Bis(2-ethylhexyl)-2,5-di(1-propin-1-yl)benzol [German] [ACD/IUPAC Name]
1,4-Bis(2-ethylhexyl)-2,5-di(1-propyn-1-yl)benzene [ACD/IUPAC Name]
1,4-Bis(2-éthylhexyl)-2,5-di(1-propyn-1-yl)benzène [French] [ACD/IUPAC Name]
1,4-Bis(2-ethylhexyl)-2,5-di-1-propynylbenzene
211809-67-5 [RN]
Benzene, 1,4-bis(2-ethylhexyl)-2,5-di-1-propyn-1-yl- [ACD/Index Name]
MFCD06411322
1 4-BIS(2-ETHYLHEXYL)-2 5-DI-1-PROPYNYL&
1,4-BIS(2-ETHYLHEXYL)-2,5-BIS(PROP-1-YN-1-YL)BENZENE
1,4-Bis(2-ethylhexyl)-2,5-di(prop-1-yn-1-yl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

641200_ALDRICH [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: 494.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.3±0.8 kJ/mol
Flash Point: 256.0±22.9 °C
Index of Refraction: 1.512
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 12.01
ACD/LogD (pH 5.5): 10.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7952158.50
ACD/LogD (pH 7.4): 10.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7952158.50
Polar Surface Area: 0 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 415.4±5.0 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) =  11.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.7E-007 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):  6.988e-007
       log Kow used: 11.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7865e-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 :   7.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.768E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.44  (KowWin est)
  Log Kaw used:  -0.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2128
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8350
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3766
     BioHC Half-Life (days)     :  23.8018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.93E-005 Pa (6.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2251 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.377E+007
      Log Koc:  7.868 

 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: 11.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00748 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.138  hours
    Half-Life from Model Lake :      186.5  hours   (7.77 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       0.111           3.34         1000       
   Water     3.68            360          1000       
   Soil      29.2            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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