ChemSpider 2D Image | alpha,alpha'-Diethyl-3,4,4'-stilbenetriol | C18H20O3

α,α'-Diethyl-3,4,4'-stilbenetriol

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID2300081

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol
1,2-Benzenediol, 4-[(1E)-1-ethyl-2-(4-hydroxyphenyl)-1-buten-1-yl]- [ACD/Index Name]
4-[(1E)-1-Ethyl-2-(4-hydroxyphenyl)-1-buten-1-yl]-1,2-benzenediol
4-[(3E)-4-(4-Hydroxyphenyl)-3-hexen-3-yl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(3E)-4-(4-Hydroxyphényl)-3-hexén-3-yl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(3E)-4-(4-Hydroxyphenyl)-3-hexen-3-yl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[(3E)-4-(4-Hydroxyphenyl)hex-3-en-3-yl]benzene-1,2-diol
71113-07-0 [RN]
α,α'-Diethyl-3,4,4'-stilbenetriol
(E)-4-(1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl)-1,2-benzenediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5576573 [DBID]
C14740 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 210.1±21.9 °C
Index of Refraction: 1.625
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 833.78
ACD/KOC (pH 5.5): 4290.21
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 828.29
ACD/KOC (pH 7.4): 4261.98
Polar Surface Area: 61 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 240.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-008 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):  2.253
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -13.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9596
   Biowin2 (Non-Linear Model)     :   0.8451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2160
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3031
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 18.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.5259 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.41E+005
      Log Koc:  5.974 

 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 = 3.274 (BCF = 1877)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+012  hours   (6.822E+010 days)
    Half-Life from Model Lake : 1.786E+013  hours   (7.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       1.4e-007        0.0254       1000       
   Water     7.32            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  23.6            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

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