ChemSpider 2D Image | 6,6'-(1,4-Butanediyl)bis(5,7,8-trimethyl-1,2,3,4-tetrahydronaphthalene) | C30H42

6,6'-(1,4-Butanediyl)bis(5,7,8-trimethyl-1,2,3,4-tetrahydronaphthalene)

  • Molecular FormulaC30H42
  • Average mass402.655 Da
  • Monoisotopic mass402.328644 Da
  • ChemSpider ID550459

More details:

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

6,6'-(1,4-Butandiyl)bis(5,7,8-trimethyl-1,2,3,4-tetrahydronaphthalin) [German] [ACD/IUPAC Name]
6,6'-(1,4-Butanediyl)bis(5,7,8-triméthyl-1,2,3,4-tétrahydronaphtalène) [French] [ACD/IUPAC Name]
6,6'-(1,4-Butanediyl)bis(5,7,8-trimethyl-1,2,3,4-tetrahydronaphthalene) [ACD/IUPAC Name]
Naphthalene, 2,2'-(1,4-butanediyl)bis[5,6,7,8-tetrahydro-1,3,4-trimethyl- [ACD/Index Name]
2,2'-Butylene-bis(1,3,4-trimethyl-5,6,7,8-tetrahydronaphtalene)
5,6,8-Trimethyl-7-[4-(1,3,4-trimethyl-5,6,7,8-tetrahydro-2-naphthalenyl)butyl]-1,2,3,4-tetrahydronaphthalene
64094-26-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 549.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 79.8±0.8 kJ/mol
Flash Point: 331.2±19.4 °C
Index of Refraction: 1.562
Molar Refractivity: 132.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.83
ACD/LogD (pH 5.5): 9.89
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5726418.50
ACD/LogD (pH 7.4): 9.89
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5726418.50
Polar Surface Area: 0 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 407.3±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) =  12.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-010  (Modified Grain method)
    Subcooled liquid VP: 4.3E-008 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):  2.654e-008
       log Kow used: 12.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0267e-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 :   1.82E-003  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.582E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.93  (KowWin est)
  Log Kaw used:  -1.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2119
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4444  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3935
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5533
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2147
     BioHC Half-Life (days)     :   1.6395

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.73E-006 Pa (4.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3500 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.938E+008
      Log Koc:  8.287 

 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: 12.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.03  hours
    Half-Life from Model Lake :      419.5  hours   (17.48 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       0.0075          1.88         1000       
   Water     0.735           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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