ChemSpider 2D Image | (8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl 3,4-dimethoxybenzoate | C18H17ClO6

(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl 3,4-dimethoxybenzoate

  • Molecular FormulaC18H17ClO6
  • Average mass364.777 Da
  • Monoisotopic mass364.071381 Da
  • ChemSpider ID17004838

More details:

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

(8-Chlor-2,3-dihydro-1,4-benzodioxin-6-yl)methyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl 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: 500.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 190.2±29.1 °C
Index of Refraction: 1.575
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.56
ACD/KOC (pH 5.5): 2664.39
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.56
ACD/KOC (pH 7.4): 2664.39
Polar Surface Area: 63 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 276.9±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  40.29
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6135
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5866
   Biowin6 (MITI Non-Linear Model):   0.2772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0012
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1823 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1334
      Log Koc:  3.125 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.836  days   
  Kb Half-Life at pH 7:     338.363  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.185 (BCF = 15.33)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+008  hours   (5.29E+006 days)
    Half-Life from Model Lake : 1.385E+009  hours   (5.771E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       8.74e-005       11.1         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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