ChemSpider 2D Image | 1-{2-(Cyclopropylmethoxy)-6-[(4-methoxybenzyl)oxy]phenyl}ethanone | C20H22O4

1-{2-(Cyclopropylmethoxy)-6-[(4-methoxybenzyl)oxy]phenyl}ethanone

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID8099014

More details:

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

1-(2-(cyclopropylmethoxy)-6-((4-methoxybenzyl)oxy)phenyl)ethan-1-one
1-{2-(Cyclopropylmethoxy)-6-[(4-methoxybenzyl)oxy]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{2-(Cyclopropylmethoxy)-6-[(4-methoxybenzyl)oxy]phenyl}ethanone [ACD/IUPAC Name]
1-{2-(Cyclopropylméthoxy)-6-[(4-méthoxybenzyl)oxy]phényl}éthanone [French] [ACD/IUPAC Name]
405239-71-6 [RN]
Ethanone, 1-[2-(cyclopropylmethoxy)-6-[(4-methoxyphenyl)methoxy]phenyl]- [ACD/Index Name]
1-(2-(Cyclopropylmethoxy)-6-((4-methoxybenzyl)oxy)phenyl)ethanone
1-(2-(cyclopropylmethoxy)-6-(4-methoxybenzyloxy)phenyl)ethanone
1-(2-(cyclopropylmethoxy)-6-(4-methoxybenzyloxy)phenyl)ethanone(wxc00565)
1-[2-(CYCLOPROPYLMETHOXY)-6-[(4-METHOXYPHENYL)METHOXY]PHENYL]ETHAN-1-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 477.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 209.6±26.0 °C
    Index of Refraction: 1.569
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 846.77
    ACD/KOC (pH 5.5): 4338.06
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 846.77
    ACD/KOC (pH 7.4): 4338.06
    Polar Surface Area: 45 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 282.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-008  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.5485
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   2.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.742E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5485
   Biowin6 (MITI Non-Linear Model):   0.3619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0308
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8988 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.968E+004
      Log Koc:  4.294 

 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 = 2.242 (BCF = 174.5)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.764E+004  hours   (1569 days)
    Half-Life from Model Lake : 4.108E+005  hours   (1.712E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0351          1.2          1000       
   Water     11.9            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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