ChemSpider 2D Image | Mestilbol | C19H22O2

Mestilbol

  • Molecular FormulaC19H22O2
  • Average mass282.377 Da
  • Monoisotopic mass282.161987 Da
  • ChemSpider ID2297337

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-a,a'-Diethyl-4'-methoxy-4-stilbenol
18839-90-2 [RN]
4-[(1E)-1-Ethyl-2-(4-methoxyphenyl)-1-buten-1-yl]phenol
4-[(1E)-1-Ethyl-2-(4-methoxyphenyl)-1-butenyl]phenol
4-[(1E)-1-ethyl-2-(4-methoxyphenyl)but-1-en-1-yl]phenol
4-[(3E)-4-(4-Methoxyphenyl)-3-hexen-3-yl]phenol [ACD/IUPAC Name]
4-[(3E)-4-(4-Methoxyphenyl)-3-hexen-3-yl]phenol [German] [ACD/IUPAC Name]
4-[(3E)-4-(4-Méthoxyphényl)-3-hexén-3-yl]phénol [French] [ACD/IUPAC Name]
4-[(3E)-4-(4-Methoxyphenyl)hex-3-en-3-yl]phenol
4-Stilbenol, α,α'-diethyl-4'-methoxy-
More...

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

C14551 [DBID]
NSC 16971 [DBID]
NSC16971 [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: 413.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 192.2±8.1 °C
Index of Refraction: 1.571
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10790.05
ACD/KOC (pH 5.5): 26817.96
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10778.14
ACD/KOC (pH 7.4): 26788.36
Polar Surface Area: 29 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 267.8±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.2984
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2973
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1446
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7222 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 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): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.502E+005
      Log Koc:  5.398 

 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 = 4.075 (BCF = 1.189e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+005  hours   (1.242E+004 days)
    Half-Life from Model Lake : 3.253E+006  hours   (1.355E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000453        0.0254       1000       
   Water     3.35            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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