ChemSpider 2D Image | 2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl (4-chloro-3-methylphenoxy)acetate | C28H23ClO4

2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl (4-chloro-3-methylphenoxy)acetate

  • Molecular FormulaC28H23ClO4
  • Average mass458.933 Da
  • Monoisotopic mass458.128479 Da
  • ChemSpider ID12113152

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Chloro-3-méthylphénoxy)acétate de 2-méthoxy-4-[(E)-2-(1-naphtyl)vinyl]phényle [French] [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl (4-chloro-3-methylphenoxy)acetate [ACD/IUPAC Name]
2-Methoxy-4-[(E)-2-(1-naphthyl)vinyl]phenyl-(4-chlor-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 2-methoxy-4-[(E)-2-(1-naphthalenyl)ethenyl]phenyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 208.2±30.5 °C
Index of Refraction: 1.665
Molar Refractivity: 135.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 233581.91
ACD/KOC (pH 5.5): 242272.45
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 233581.91
ACD/KOC (pH 7.4): 242272.45
Polar Surface Area: 45 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 365.0±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.04E-010 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):  0.0002792
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8209e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.585E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9275  (months      )
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2976
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8513
 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):  6.72E-008 Pa (5.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6797 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.2797 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.160 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.085 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.558E+006
      Log Koc:  6.551 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.715E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.182  hours  
  Kb Half-Life at pH 7:       2.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.699 (BCF = 4998)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.834E+006  hours   (2.431E+005 days)
    Half-Life from Model Lake : 6.364E+007  hours   (2.652E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0107          1.12         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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