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ChemSpider 2D Image | pentaethylbenzene | C16H26

pentaethylbenzene

  • Molecular FormulaC16H26
  • Average mass218.378 Da
  • Monoisotopic mass218.203445 Da
  • ChemSpider ID11301

More details:

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

1,2,3,4,5-Pentaethylbenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentaéthylbenzène [French] [ACD/IUPAC Name]
1,2,3,4,5-Pentaethylbenzol [German] [ACD/IUPAC Name]
605-01-6 [RN]
Benzene, 1,2,3,4,5-pentaethyl- [ACD/Index Name]
Benzene, pentaethyl-
pentaethylbenzene
210-080-0 [EINECS]

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

AI3-04220 [DBID]
NSC 406585 [DBID]
NSC406585 [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: 274.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.2±0.8 kJ/mol
Flash Point: 115.7±14.5 °C
Index of Refraction: 1.496
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19194.31
ACD/KOC (pH 5.5): 40502.47
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19194.31
ACD/KOC (pH 7.4): 40502.47
Polar Surface Area: 0 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 253.5±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00628  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-20 deg C
    BP  (exp database):  277 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02567
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-002  atm-m3/mole
   Group Method:   6.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.030E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  0.173  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9169
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2058
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2661
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8506
     BioHC Half-Life (days)     :   7.0893

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.875 Pa (0.00656 mm Hg)
  Log Koa (Koawin est  ): 7.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-006 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9102 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.393E+004
      Log Koc:  4.732 

 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 = 4.557 (BCF = 3.602e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.521  hours
    Half-Life from Model Lake :      140.5  hours   (5.854 days)

 Removal In Wastewater Treatment:
    Total removal:              94.37  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.59  percent
    Total to Air:                3.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0818          5.14         1000       
   Water     2.05            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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