ChemSpider 2D Image | Relaton-Oral | C22H22O4

Relaton-Oral

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID4707742

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Hexadien-3,4-diyldi-4,1-phenylen-diacetat [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiene-3,4-diyldi-4,1-phenylene diacetate [ACD/IUPAC Name]
(2E,4E)-Hexa-2,4-diene-3,4-diyldi-4,1-phenylene diacetate
201-520-2 [EINECS]
84-19-5 [RN]
Diacétate de (2E,4E)-2,4-hexadiène-3,4-diyldi-4,1-phénylène [French] [ACD/IUPAC Name]
DIENESTROL DIACETATE
Phenol, 4,4'-[(1E,2E)-1,2-diethylidene-1,2-ethanediyl]bis-, diacetate [ACD/Index Name]
Relaton-Oral
[4-[(2E,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
More...

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

D20D148WPQ [DBID]
MFCD00063286 [DBID]
NSC 81279 [DBID]
UNII:D20D148WPQ [DBID]
UNII-D20D148WPQ [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 451.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 220.0±21.6 °C
Index of Refraction: 1.564
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2343.47
ACD/KOC (pH 5.5): 8989.62
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2343.47
ACD/KOC (pH 7.4): 8989.62
Polar Surface Area: 53 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 314.3±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-007  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  0.1058
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.613E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4369
   Biowin6 (MITI Non-Linear Model):   0.1677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0490
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.1375 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.156 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.165E+004
      Log Koc:  4.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.139E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.938  days   
  Kb Half-Life at pH 7:      19.380  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.596 (BCF = 3947)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+004  hours   (822.9 days)
    Half-Life from Model Lake : 2.156E+005  hours   (8984 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000136        0.00555      1000       
   Water     6.64            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  49.3            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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