ChemSpider 2D Image | 1,2-diethyl-1,3-bis(4-methoxyphenyl)-1-propene | C21H26O2

1,2-diethyl-1,3-bis(4-methoxyphenyl)-1-propene

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID2298250

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-diethyl-1,3-bis(4-methoxyphenyl)-1-propene
1-[(2E)-2-Ethyl-3-(4-methoxyphenyl)-2-penten-1-yl]-4-methoxybenzene [ACD/IUPAC Name]
1-[(2E)-2-Éthyl-3-(4-méthoxyphényl)-2-pentén-1-yl]-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-[(2E)-2-Ethyl-3-(4-methoxyphenyl)-2-penten-1-yl]-4-methoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[(1E)-1-ethyl-2-[(4-methoxyphenyl)methyl]-1-buten-1-yl]-4-methoxy- [ACD/Index Name]
1,2-Diethyl-1,3-bis-(p-methoxyphenyl)-1-propene
3-Hexene, 3-(p-methoxybenzyl)-4-(p-methoxyphenyl)-
74886-24-1 [RN]
Compound 78/702

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

NSC 321142 [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: 427.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 151.8±24.1 °C
Index of Refraction: 1.542
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 44088.11
ACD/KOC (pH 5.5): 73449.32
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 44088.11
ACD/KOC (pH 7.4): 73449.32
Polar Surface Area: 18 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 308.3±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.00681
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.386E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -3.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9182
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2896
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0406
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2116 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.712463 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+005
      Log Koc:  5.298 

 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 = 4.462 (BCF = 2.898e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      196.8  hours   (8.2 days)
    Half-Life from Model Lake :       2295  hours   (95.61 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000732        0.0463       1000       
   Water     2.05            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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