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Search term: VZMLEMYJUIIHNF-QURGRASLBG
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Inherent Properties, Identifiers and References
ChemSpider ID: 571380
Empirical Formula: C24H28O4
Molecular Weight: 380.4767
Nominal Mass: 380 Da
Average Mass: 380.4767 Da
Monoisotopic Mass: 380.198759 Da
Systematic Name: [4-[(E)-1-ethyl-2-(4-propanoyloxyphenyl)but-1-enyl]phenyl] propan​oate
SMILES: O=C(Oc1ccc(cc1)\C(=C(\c2ccc(OC(=O)CC)cc2)CC)CC)CC
InChI: InChI=1/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)​18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
InChIKey: VZMLEMYJUIIHNF-QURGRASLBG
Std. InChI: InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2​)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
Std. InChIKey: VZMLEMYJUIIHNF-QURGRASLSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(3E)-3-He​xene-3,4-​diyldi-4,​1-phenyle​ne diprop​anoate

(3E)-Hex-​3-ene-3,4​-diyldi-4​,1-phenyl​ene dipro​panoate

(3E)-hex-​3-ene-3,4​-diyldibe​nzene-4,1​-diyl dip​ropanoate

(E)-4,4'-​(1,2-Diet​hyl-1,2-e​thenediyl​)bispheno​l Dipropa​noate

130-80-3 [RN]

4,4'-(1,2​-Diethyl-​1,2-ethen​ediyl)dip​henol dip​ropanoate

a,a'-Diet​hyl-4,4'-​stilbened​iol Dipro​pionyl Es​ter

Phenol, 4​,4'-(1,2-​diethyl-1​,2-ethene​diyl)bis-​, dipropa​noate

phenol, 4​,4'-[(E)-​1,2-dieth​yl-1,2-et​henediyl]​bis-, dip​ropanoate

Sin-estrol

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 6.94 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.94 ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 5.5): 110141.55 ACD/BCF (pH 7.4): 110141.55
ACD/KOC (pH 5.5): 141451.36 ACD/KOC (pH 7.4): 141451.36
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 10 Polar Surface Area: 52.6 Å2
Index of Refraction: 1.542 Molar Refractivity: 111.41 cm3
Molar Volume: 353.6 cm3 Polarizability: 44.16 10-24cm3
Surface Tension: 39.1 dyne/cm Density: 1.075 g/cm3
Flash Point: 237 °C Enthalpy of Vaporization: 75.21 kJ/mol
Boiling Point: 486.4 °C at 760 mmHg Vapour Pressure: 1.29E-09 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    MP  (exp database):  104 deg C
    Subcooled liquid VP: 7.45E-007 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):  0.006592
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.569E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9148
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5327
   Biowin6 (MITI Non-Linear Model):   0.3080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2020
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8974 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.555E+005
      Log Koc:  5.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.494E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.296  days   
  Kb Half-Life at pH 7:      22.959  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.518 (BCF = 3.297e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8338  hours   (347.4 days)
    Half-Life from Model Lake : 9.112E+004  hours   (3797 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.000416        0.0255       1000       
   Water     2.32            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 2.95e+003 hr