ChemSpider 2D Image | 4-Methoxyphenyl 4-(3-buten-1-yloxy)benzoate | C18H18O4

4-Methoxyphenyl 4-(3-buten-1-yloxy)benzoate

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID127732

More details:

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

1U3OR DVOR DO1 [WLN]
4-(3-Butén-1-yloxy)benzoate de 4-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxyphenyl 4-(3-buten-1-yloxy)benzoate [ACD/IUPAC Name]
4-Methoxyphenyl-4-(3-buten-1-yloxy)benzoat [German] [ACD/IUPAC Name]
76487-56-4 [RN]
Benzoic acid, 4-(3-buten-1-yloxy)-, 4-methoxyphenyl ester [ACD/Index Name]
(4-Methoxyphenyl) 4-but-3-enoxybenzoate
[76487-56-4] [RN]
4-(3-butenyloxy)benzoic acid 4-methoxyphenyl ester
4-Methoxyphenyl 4-but-3-enyloxybenzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 445.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 196.4±27.4 °C
Index of Refraction: 1.552
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1866.38
ACD/KOC (pH 5.5): 7637.99
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1866.38
ACD/KOC (pH 7.4): 7637.99
Polar Surface Area: 45 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 265.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.654
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8005  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7423
   Biowin6 (MITI Non-Linear Model):   0.7170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3524
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8043 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.763 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): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5375
      Log Koc:  3.730 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.113E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.874  days   
  Kb Half-Life at pH 7:       2.707  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.799 (BCF = 628.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+004  hours   (538.2 days)
    Half-Life from Model Lake : 1.411E+005  hours   (5877 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0956          3.06         1000       
   Water     14.1            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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