ChemSpider 2D Image | 1,2,3-Triethoxy-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)vinyl]benzene | C21H25FO4

1,2,3-Triethoxy-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)vinyl]benzene

  • Molecular FormulaC21H25FO4
  • Average mass360.419 Da
  • Monoisotopic mass360.173676 Da
  • ChemSpider ID9210956

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,3-Triethoxy-5-[(Z)-2-(3-fluor-4-methoxyphenyl)vinyl]benzol [German] [ACD/IUPAC Name]
1,2,3-triethoxy-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)ethenyl]benzene
1,2,3-Triethoxy-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)vinyl]benzene [ACD/IUPAC Name]
1,2,3-Triéthoxy-5-[(Z)-2-(3-fluoro-4-méthoxyphényl)vinyl]benzène [French] [ACD/IUPAC Name]
Benzene, 1,2,3-triethoxy-5-[(Z)-2-(3-fluoro-4-methoxyphenyl)ethenyl]- [ACD/Index Name]
1,2,3-Triethoxy-5-[(Z)-2-(3-fluoro-4-methoxy-phenyl)-vinyl]-benzene
CHEMBL192357

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 255.2±23.2 °C
Index of Refraction: 1.560
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3465.19
ACD/KOC (pH 5.5): 11894.08
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3465.19
ACD/KOC (pH 7.4): 11894.08
Polar Surface Area: 37 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 322.4±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.06087
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-009  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.254E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -6.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2936
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7632  (months      )
   Biowin4 (Primary Survey Model) :   3.6497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6415
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6836
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4418 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 283.0418 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.208 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]
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+006
      Log Koc:  6.048 

 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 = 3.758 (BCF = 5730)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.499  hours
    Half-Life from Model Lake :      262.8  hours   (10.95 days)

 Removal In Wastewater Treatment:
    Total removal:              91.06  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.07  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0124          0.653        1000       
   Water     3.48            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  49.9            1.3e+004     0          
     Persistence Time: 3e+003 hr

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