ChemSpider 2D Image | MFCD00026320 | C21H28O

MFCD00026320

  • Molecular FormulaC21H28O
  • Average mass296.446 Da
  • Monoisotopic mass296.214020 Da
  • ChemSpider ID3343959

More details:

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

1-(benzyloxy)-4-(1,1,3,3-tetramethylbutyl)benzene
1-(Benzyloxy)-4-(2,4,4-trimethyl-2-pentanyl)benzene [ACD/IUPAC Name]
1-(Benzyloxy)-4-(2,4,4-triméthyl-2-pentanyl)benzène [French] [ACD/IUPAC Name]
1-(Benzyloxy)-4-(2,4,4-trimethyl-2-pentanyl)benzol [German] [ACD/IUPAC Name]
110875-85-9 [RN]
Benzene, 1-(phenylmethoxy)-4-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
BENZYL 4-TERT-OCTYLPHENYL ETHER
MFCD00026320
1-(benzyloxy)-4-(2,4,4-trimethylpentan-2-yl)benzene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 159.0±11.3 °C
Index of Refraction: 1.527
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48344.40
ACD/KOC (pH 5.5): 78457.98
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48344.40
ACD/KOC (pH 7.4): 78457.98
Polar Surface Area: 9 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 306.9±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-006  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.004643
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-004  atm-m3/mole
   Group Method:   5.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.763E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -2.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.3543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0837  (months      )
   Biowin4 (Primary Survey Model) :   3.1952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6743
 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):  0.0082 Pa (6.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.0749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5896 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.733E+005
      Log Koc:  5.437 

 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 = 4.064 (BCF = 1.159e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000587 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.474  hours
    Half-Life from Model Lake :      182.3  hours   (7.595 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.064           6.65         1000       
   Water     1.44            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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