ChemSpider 2D Image | Methyl 2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4,5-dimethoxybenzoate | C18H19NO8S

Methyl 2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4,5-dimethoxybenzoate

  • Molecular FormulaC18H19NO8S
  • Average mass409.410 Da
  • Monoisotopic mass409.083130 Da
  • ChemSpider ID6899659

More details:

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

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]

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

ZINC07505372 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 574.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.39
ACD/KOC (pH 5.5): 1658.38
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 161.52
ACD/KOC (pH 7.4): 1209.90
Polar Surface Area: 118 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 293.4±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-011  (Modified Grain method)
    Subcooled liquid VP: 6.04E-009 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):  908.4
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2959
   Biowin2 (Non-Linear Model)     :   0.2521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0407
 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):  8.05E-007 Pa (6.04E-009 mm Hg)
  Log Koa (Koawin est  ): 11.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  0.0951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 418.2236 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.414 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.289E+009  hours   (2.204E+008 days)
    Half-Life from Model Lake : 5.769E+010  hours   (2.404E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000655        0.55         1000       
   Water     44.3            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 994 hr

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