ChemSpider 2D Image | 4-Allyl-2-methoxy-1-(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)benzene | C24H32O4

4-Allyl-2-methoxy-1-(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)benzene

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID1707405

More details:

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

4-Allyl-2-methoxy-1-(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)benzene [ACD/IUPAC Name]
4-Allyl-2-méthoxy-1-(2-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthoxy}éthoxy)benzène [French] [ACD/IUPAC Name]
4-Allyl-2-methoxy-1-(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethoxy)benzol [German] [ACD/IUPAC Name]
Benzene, 1-[2-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]ethoxy]-2-methoxy-4-(2-propen-1-yl)- [ACD/Index Name]
1-{2-[2-(4-TERT-BUTYLPHENOXY)ETHOXY]ETHOXY}-2-METHOXY-4-(PROP-2-EN-1-YL)BENZENE
4-allyl-1-{2-[2-(4-tert-butylphenoxy)ethoxy]ethoxy}-2-methoxybenzene

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

ZINC02984829 [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: 498.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 112.2±35.6 °C
Index of Refraction: 1.523
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21890.48
ACD/KOC (pH 5.5): 44498.02
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21890.48
ACD/KOC (pH 7.4): 44498.02
Polar Surface Area: 37 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 372.8±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.0131
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.609E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -6.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4836
   Biowin2 (Non-Linear Model)     :   0.4299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8794  (months      )
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4427
   Biowin6 (MITI Non-Linear Model):   0.1522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4460
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6154 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.647E+005
      Log Koc:  5.217 

 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 = 4.227 (BCF = 1.687e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+005  hours   (7593 days)
    Half-Life from Model Lake : 1.988E+006  hours   (8.284E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0129          1.84         1000       
   Water     1.95            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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