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Search term: MF = 'C_{20}H_{19}NO_{7}'
ChemSpider 2D Image | 2-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate | C20H19NO7

2-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

  • Molecular FormulaC20H19NO7
  • Average mass385.367 Da
  • Monoisotopic mass385.116150 Da
  • ChemSpider ID2397681

More details:

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

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, 2-[[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]amino]ethyl ester [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxine-2-carboxylate de 2-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]éthyle [French] [ACD/IUPAC Name]
2-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate [ACD/IUPAC Name]
2-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]ethyl-2,3-dihydro-1,4-benzodioxin-2-carboxylat [German] [ACD/IUPAC Name]
2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
2-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate
2,3-dihydro-1,4-benzodioxin-3-carboxylic acid 2-(2,3-dihydro-1,4-benzodioxin-3-carbonylamino)ethyl ester
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid 2-[(2,3-dihydro-benzo[1,4]dioxine-2-carbonyl)-amino]-ethyl ester
2-[(2,3-dihydro-1,4-benzodioxin-2-yl)formamido]ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03107676 [DBID]
MLS000111285 [DBID]
SMR000107211 [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: 610.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.3±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.86
    ACD/KOC (pH 5.5): 216.54
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.86
    ACD/KOC (pH 7.4): 216.54
    Polar Surface Area: 92 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 285.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  61.18
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.001E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -14.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4760
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   4.0346  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0458
   Biowin6 (MITI Non-Linear Model):   0.8867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9074 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.395E+004
      Log Koc:  4.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.585E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.604  days   
  Kb Half-Life at pH 7:       1.385  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.914 (BCF = 8.198)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.317E+013  hours   (9.655E+011 days)
    Half-Life from Model Lake : 2.528E+014  hours   (1.053E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.43e-007       2.73         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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