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ChemSpider 2D Image | 2-(2-Chlorophenoxy)ethyl 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylate | C18H17ClO6

2-(2-Chlorophenoxy)ethyl 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylate

  • Molecular FormulaC18H17ClO6
  • Average mass364.777 Da
  • Monoisotopic mass364.071381 Da
  • ChemSpider ID7357366

More details:

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

1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-8-methoxy-, 2-(2-chlorophenoxy)ethyl ester [ACD/Index Name]
2-(2-Chlorophenoxy)ethyl 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylate [ACD/IUPAC Name]
2-(2-Chlorphenoxy)ethyl-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-carboxylat [German] [ACD/IUPAC Name]
8-Méthoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylate de 2-(2-chlorophénoxy)éthyle [French] [ACD/IUPAC Name]

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

ZINC07939247 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 176.6±23.0 °C
Index of Refraction: 1.573
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.12
ACD/KOC (pH 5.5): 2010.21
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.12
ACD/KOC (pH 7.4): 2010.21
Polar Surface Area: 63 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 277.1±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 8.84E-007 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):  115.1
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1790.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3445
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2425  (months      )
   Biowin4 (Primary Survey Model) :   3.4330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3604
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7845
 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):  0.000118 Pa (8.84E-007 mm Hg)
  Log Koa (Koawin est  ): 10.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.0045 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.671 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7542 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.16
      Log Koc:  1.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.780 (BCF = 6.025)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+007  hours   (4.198E+005 days)
    Half-Life from Model Lake : 1.099E+008  hours   (4.579E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00174         0.782        1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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