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ChemSpider 2D Image | Anisole, p-styryl- | C15H14O

Anisole, p-styryl-

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID1046312
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-4-Methoxystilbene
1-(p-Methoxyphenyl)-2-phenylethene
1-Methoxy-4-((E)-styryl)-benzene
1-Methoxy-4-(2-phenylethenyl)benzene
1-Methoxy-4-[(E)-2-phenylvinyl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(E)-2-phénylvinyl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-[(E)-2-phenylvinyl]benzol [German] [ACD/IUPAC Name]
1OR D1U1R &&E Form [WLN]
214-530-7 [EINECS]
Anisole, p-styryl-
More...

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

A0790/0036991 [DBID]
C14679 [DBID]
NSC149956 [DBID]
NSC2139 [DBID]
ZINC01054440 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 135.4±10.2 °C
Index of Refraction: 1.634
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 816.52
ACD/KOC (pH 5.5): 4226.55
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 816.52
ACD/KOC (pH 7.4): 4226.55
Polar Surface Area: 9 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 196.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000262  (Modified Grain method)
    Subcooled liquid VP: 0.000703 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):  4.521
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-006  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9074
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3685
   Biowin6 (MITI Non-Linear Model):   0.2565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  0.0937 Pa (0.000703 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2799 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.8799 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.477 Hrs (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 =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 2.846 (BCF = 701.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.87  hours
    Half-Life from Model Lake :        371  hours   (15.46 days)

 Removal In Wastewater Treatment:
    Total removal:              62.11  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.80  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0612          1.3          1000       
   Water     13              900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  12.5            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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