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ChemSpider 2D Image | 2,3-Dimethyl-2,3-bis(4-tert-butylphenyl)butane | C26H38

2,3-Dimethyl-2,3-bis(4-tert-butylphenyl)butane

  • Molecular FormulaC26H38
  • Average mass350.580 Da
  • Monoisotopic mass350.297363 Da
  • ChemSpider ID122046

More details:

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

1,1'-(2,3-Dimethyl-2,3-butandiyl)bis[4-(2-methyl-2-propanyl)benzol] [German] [ACD/IUPAC Name]
1,1'-(2,3-Dimethyl-2,3-butanediyl)bis[4-(2-methyl-2-propanyl)benzene] [ACD/IUPAC Name]
1,1'-(2,3-Diméthyl-2,3-butanediyl)bis[4-(2-méthyl-2-propanyl)benzène] [French] [ACD/IUPAC Name]
1,1'-(2,3-Dimethylbutane-2,3-diyl)bis(4-tert-butylbenzene)
2,3-Dimethyl-2,3-bis(4-tert-butylphenyl)butane
Benzene, 1,1'-(1,1,2,2-tetramethyl-1,2-ethanediyl)bis[4-(1,1-dimethylethyl)- [ACD/Index Name]
1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis(4-(1,1-dimethylethyl)benzene)
1,1'-(2,3-Dimethyl-1,4-butanediyl)bis(4-(1,1-dimethylethyl)benzene)
5171-91-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 414.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 64.2±0.8 kJ/mol
Flash Point: 226.7±13.9 °C
Index of Refraction: 1.509
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.47
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1225994.63
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1225994.63
Polar Surface Area: 0 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 384.1±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) =  10.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-005 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):  9.816e-006
       log Kow used: 10.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6618e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-002  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.673E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.30  (KowWin est)
  Log Kaw used:  -0.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1551
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7282  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0600
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3871
     BioHC Half-Life (days)     : 243.8116

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9797 E-12 cm3/molecule-sec
      Half-Life =     0.893 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.744E+006
      Log Koc:  6.829 

 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: 10.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.623  hours
    Half-Life from Model Lake :      185.6  hours   (7.734 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       0.0704          21.4         1000       
   Water     0.744           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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