ChemSpider 2D Image | MFCD03938928 | C17H18O2

MFCD03938928

  • Molecular FormulaC17H18O2
  • Average mass254.324 Da
  • Monoisotopic mass254.130676 Da
  • ChemSpider ID55005

More details:






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

1-(Benzyloxy)-2-methoxy-4-(1-propen-1-yl)benzene [ACD/IUPAC Name]
1-(Benzyloxy)-2-méthoxy-4-(1-propén-1-yl)benzène [French] [ACD/IUPAC Name]
1-(Benzyloxy)-2-methoxy-4-(1-propen-1-yl)benzol [German] [ACD/IUPAC Name]
1-(Benzyloxy)-2-methoxy-4-(1-propenyl)benzene
1-(benzyloxy)-2-methoxy-4-(prop-1-en-1-yl)benzene
120-11-6 [RN]
204-370-6 [EINECS]
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)- [ACD/Index Name]
Benzyl 2-methoxy-4-propenylphenyl ether
MFCD03938928
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 388.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 152.1±23.3 °C
Index of Refraction: 1.584
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.26
ACD/KOC (pH 5.5): 3905.73
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.26
ACD/KOC (pH 7.4): 3905.73
Polar Surface Area: 18 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 239.1±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 9.33E-005 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):  2.344
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0184
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.2246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3333
 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):  0.0124 Pa (9.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00864 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.0177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3961 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.9961 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.503 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.380 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.987E+004
      Log Koc:  4.298 

 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 = 2.888 (BCF = 773.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.53  hours   (1.73 days)
    Half-Life from Model Lake :      586.8  hours   (24.45 days)

 Removal In Wastewater Treatment:
    Total removal:              64.34  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.34  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0743          1.72         1000       
   Water     13.3            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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