ChemSpider 2D Image | 1-({2-Methyl-2-[4-(2-methyl-1-propen-1-yl)phenyl]propoxy}methyl)-3-phenoxybenzene | C27H30O2

1-({2-Methyl-2-[4-(2-methyl-1-propen-1-yl)phenyl]propoxy}methyl)-3-phenoxybenzene

  • Molecular FormulaC27H30O2
  • Average mass386.526 Da
  • Monoisotopic mass386.224579 Da
  • ChemSpider ID2327347

More details:

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

1-({2-Methyl-2-[4-(2-methyl-1-propen-1-yl)phenyl]propoxy}methyl)-3-phenoxybenzene [ACD/IUPAC Name]
1-({2-Méthyl-2-[4-(2-méthyl-1-propén-1-yl)phényl]propoxy}méthyl)-3-phénoxybenzène [French] [ACD/IUPAC Name]
1-({2-Methyl-2-[4-(2-methyl-1-propen-1-yl)phenyl]propoxy}methyl)-3-phenoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[[2-methyl-2-[4-(2-methyl-1-propen-1-yl)phenyl]propoxy]methyl]-3-phenoxy- [ACD/Index Name]
1-((2-(4-(2-METHYL-1-ALLYL)PHENYL)-2-METHYLPROPOXY)METHYL)-3-PHENOX YBENZENE
1-((2-(4-(2-METHYL-1-PROPENYL)PHENYL)-2-METHYLPROPOXY)METHYL)-3-PHENOX YBENZENE
1-((2-(4-(2-Methyl-1-propenyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxybenzene
3-Phenoxybenzyl 2-(4-(2-methyl-1-propenyl)phenyl)-2-methylpropyl ether
80853-93-6 [RN]
Benzene, 1-((2-(4-(2-methyl-1-propenyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 160.0±24.9 °C
Index of Refraction: 1.580
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 314678.19
ACD/KOC (pH 5.5): 299879.22
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 314678.19
ACD/KOC (pH 7.4): 299879.22
Polar Surface Area: 18 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 367.6±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) =  8.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  0.0001218
       log Kow used: 8.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-007  atm-m3/mole
   Group Method:   9.52E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.76  (KowWin est)
  Log Kaw used:  -4.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2922
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0881  (months      )
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9729
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3973 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312E+006
      Log Koc:  6.118 

 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 = 2.395 (BCF = 248.2)
       log Kow used: 8.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.209E+005  hours   (5038 days)
    Half-Life from Model Lake : 1.319E+006  hours   (5.497E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00269         0.27         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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