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ChemSpider 2D Image | 2-[3-(4-Allyl-2-methoxyphenoxy)propoxy]-1,3,4-trimethylbenzene | C22H28O3

2-[3-(4-Allyl-2-methoxyphenoxy)propoxy]-1,3,4-trimethylbenzene

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID1706808

More details:

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

2-[3-(4-Allyl-2-methoxyphenoxy)propoxy]-1,3,4-trimethylbenzene [ACD/IUPAC Name]
2-[3-(4-Allyl-2-méthoxyphénoxy)propoxy]-1,3,4-triméthylbenzène [French] [ACD/IUPAC Name]
2-[3-(4-Allyl-2-methoxyphenoxy)propoxy]-1,3,4-trimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-[3-[2-methoxy-4-(2-propen-1-yl)phenoxy]propoxy]-1,3,4-trimethyl- [ACD/Index Name]

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

ZINC02983942 [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: 453.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 155.2±24.6 °C
Index of Refraction: 1.536
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16389.21
ACD/KOC (pH 5.5): 36171.60
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16389.21
ACD/KOC (pH 7.4): 36171.60
Polar Surface Area: 28 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 332.1±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.009116
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.806E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1999
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9730  (months      )
   Biowin4 (Primary Survey Model) :   3.3138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5619
   Biowin6 (MITI Non-Linear Model):   0.3673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5663
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0303 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 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): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.634E+005
      Log Koc:  5.751 

 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 = 4.610 (BCF = 4.077e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3860  hours   (160.8 days)
    Half-Life from Model Lake : 4.227E+004  hours   (1761 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0138          1.38         1000       
   Water     1.62            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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