ChemSpider 2D Image | 4,4'-[(1E)-5-Ethoxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol | C21H26O4

4,4'-[(1E)-5-Ethoxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol

  • Molecular FormulaC21H26O4
  • Average mass342.429 Da
  • Monoisotopic mass342.183105 Da
  • ChemSpider ID9264302

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-[(1E)-5-Ethoxy-4-(methoxymethyl)-1-penten-1,5-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(1E)-5-Ethoxy-4-(methoxymethyl)-1-pentene-1,5-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(1E)-5-Éthoxy-4-(méthoxyméthyl)-1-pentène-1,5-diyl]diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(1E)-5-ethoxy-4-(methoxymethyl)-1-pentene-1,5-diyl]bis- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 705.86
ACD/KOC (pH 5.5): 3808.07
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 702.26
ACD/KOC (pH 7.4): 3788.66
Polar Surface Area: 59 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 300.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 9.42E-009 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):  5.13
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1214
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0085
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6414
 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):  1.26E-006 Pa (9.42E-009 mm Hg)
  Log Koa (Koawin est  ): 17.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  8.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1060 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 175.7060 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.730 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.523E+004
      Log Koc:  4.547 

 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 = 2.643 (BCF = 439.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.729E+011  hours   (2.804E+010 days)
    Half-Life from Model Lake : 7.341E+012  hours   (3.059E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.37e-006       1.11         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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