ChemSpider 2D Image | 1875807 | C15H14O2

1875807

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID4445035
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-3-Hydroxy-5-methoxystilbene
(E)-3-Methoxy-5-(2-phenylethenyl)phenol
1875807
35302-70-6 [RN]
3-methoxy-5-(2-phenylethenyl)phenol
3-methoxy-5-[(E)-2-phenylethenyl]phenol
3-Methoxy-5-[(E)-2-phenylvinyl]phenol [German] [ACD/IUPAC Name]
3-Methoxy-5-[(E)-2-phenylvinyl]phenol [ACD/IUPAC Name]
3-Méthoxy-5-[(E)-2-phénylvinyl]phénol [French] [ACD/IUPAC Name]
3-Stilbenol, 5-methoxy-
More...

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

C10276 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0066421.P001 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29188]
    • Safety:

      20/21/22 Novochemy [NC-29188]
      20/21/36/37/39 Novochemy [NC-29188]
      GHS07; GHS09 Novochemy [NC-29188]
      H332; H403 Novochemy [NC-29188]
      P301+P310; P337+P313 Novochemy [NC-29188]
      R22 Novochemy [NC-29188]
      Warning Novochemy [NC-29188]
    • Chemical Class:

      stilbene Microsource [00201067]
    • Compound Source:

      Pinus spp Microsource [00201067]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 405.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 245.6±7.8 °C
Index of Refraction: 1.662
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.13
ACD/KOC (pH 5.5): 2928.72
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 485.15
ACD/KOC (pH 7.4): 2904.92
Polar Surface Area: 29 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 195.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-006  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  36.36
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-010  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0156
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3770
   Biowin6 (MITI Non-Linear Model):   0.2390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3229
 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):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 11.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.3696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.9696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.922 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.064 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+004
      Log Koc:  4.380 

 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 = 2.476 (BCF = 299.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.805E+005  hours   (7520 days)
    Half-Life from Model Lake : 1.969E+006  hours   (8.204E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0162          0.685        1000       
   Water     14.1            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  4.4             8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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