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Search term: MF = 'C_{27}H_{32}O_{3}'
ChemSpider 2D Image | 1-Methoxy-2,4-bis[2-(4-methoxyphenyl)-2-propanyl]benzene | C27H32O3

1-Methoxy-2,4-bis[2-(4-methoxyphenyl)-2-propanyl]benzene

  • Molecular FormulaC27H32O3
  • Average mass404.541 Da
  • Monoisotopic mass404.235138 Da
  • ChemSpider ID550109

More details:

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

1-Methoxy-2,4-bis[1-(4-methoxyphenyl)-1-methylethyl]benzene
1-Methoxy-2,4-bis[2-(4-methoxyphenyl)-2-propanyl]benzene [ACD/IUPAC Name]
1-Méthoxy-2,4-bis[2-(4-méthoxyphényl)-2-propanyl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-2,4-bis[2-(4-methoxyphenyl)-2-propanyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-methoxy-2,4-bis[1-(4-methoxyphenyl)-1-methylethyl]- [ACD/Index Name]
2,4-Bis[2-(4-methoxyphenyl-2-propyl)]methoxybenzene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 512.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 176.1±27.4 °C
Index of Refraction: 1.545
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 106996.09
ACD/KOC (pH 5.5): 138547.95
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 106996.09
ACD/KOC (pH 7.4): 138547.95
Polar Surface Area: 28 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 388.0±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.00123
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7353e-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 :   2.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.997E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5828
   Biowin2 (Non-Linear Model)     :   0.6370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3228
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9051
 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):  1.83E-005 Pa (1.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.856 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7017 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.038E+006
      Log Koc:  6.905 

 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 = 4.185 (BCF = 1.53e+004)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+004  hours   (1784 days)
    Half-Life from Model Lake : 4.673E+005  hours   (1.947E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0108          3            1000       
   Water     0.755           4.32e+003    1000       
   Soil      41.8            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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