ChemSpider 2D Image | 2-Methoxyethyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate | C19H19NO6

2-Methoxyethyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate

  • Molecular FormulaC19H19NO6
  • Average mass357.357 Da
  • Monoisotopic mass357.121246 Da
  • ChemSpider ID2066952

More details:

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

2-Methoxyethyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
2-Methoxyethyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
4-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]amino]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 4-(2,3-dihydro-1,4-benzodioxine-2-amido)benzoate
2-methoxyethyl 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
2-methoxyethyl 4-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)benzoate
2-methoxyethyl 4-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)benzoate
301689-34-9 [RN]

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

BAS 05203724 [DBID]
BIM-0032241.P001 [DBID]
CBMicro_032040 [DBID]
MixCom6_001704 [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: 542.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.21
    ACD/KOC (pH 5.5): 472.19
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.21
    ACD/KOC (pH 7.4): 472.19
    Polar Surface Area: 83 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 274.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-011  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  28.78
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7084
   Biowin6 (MITI Non-Linear Model):   0.5065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3328
 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):  1.22E-006 Pa (9.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  5.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4272 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.68
      Log Koc:  1.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.363 (BCF = 23.08)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.241E+012  hours   (9.335E+010 days)
    Half-Life from Model Lake : 2.444E+013  hours   (1.018E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       5.64e-007       3.92         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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