ChemSpider 2D Image | 1,1'-[1,4-Butanediylbis(oxy)]bis(3-isopropylbenzene) | C22H30O2

1,1'-[1,4-Butanediylbis(oxy)]bis(3-isopropylbenzene)

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID1810771

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

1,1'-[1,4-Butandiylbis(oxy)]bis(3-isopropylbenzol) [German] [ACD/IUPAC Name]
1,1'-[1,4-Butanediylbis(oxy)]bis(3-isopropylbenzene) [ACD/IUPAC Name]
1,1'-[1,4-Butanediylbis(oxy)]bis(3-isopropylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[1,4-butanediylbis(oxy)]bis[3-(1-methylethyl)- [ACD/Index Name]
1-(PROPAN-2-YL)-3-{4-[3-(PROPAN-2-YL)PHENOXY]BUTOXY}BENZENE
1-isopropyl-3-[4-(3-isopropylphenoxy)butoxy]benzene
1-propan-2-yl-3-[4-(3-propan-2-ylphenoxy)butoxy]benzene
518028-42-7 [RN]
AC1M6MBC
AGN-PC-0KG8N7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41722289 [DBID]
ZINC03310493 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 444.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 154.2±28.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.38
    ACD/LogD (pH 5.5): 6.17
    ACD/BCF (pH 5.5): 28883.13
    ACD/KOC (pH 5.5): 54264.25
    ACD/LogD (pH 7.4): 6.17
    ACD/BCF (pH 7.4): 28883.13
    ACD/KOC (pH 7.4): 54264.25
    Polar Surface Area: 18 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 331.5±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 9.94E-006 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):  0.002274
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00066388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3769
   Biowin6 (MITI Non-Linear Model):   0.2744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0516
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00133 Pa (9.94E-006 mm Hg)
  Log Koa (Koawin est  ): 11.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0756 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6416 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.041E+005
      Log Koc:  5.483 

 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 = 3.850 (BCF = 7082)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.091  hours
    Half-Life from Model Lake :      185.2  hours   (7.718 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0202          2            1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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