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ChemSpider 2D Image | 2-[tert-butyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate | C16H23NO4

2-[tert-butyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID2139165

More details:

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

1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro-, 2-[(1,1-dimethylethyl)methylamino]ethyl ester [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxine-6-carboxylate de 2-[méthyl(2-méthyl-2-propanyl)amino]éthyle [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid 2-(tert-butyl-methyl-amino)-ethyl ester
2-[Methyl(2-methyl-2-propanyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate [ACD/IUPAC Name]
2-[Methyl(2-methyl-2-propanyl)amino]ethyl-2,3-dihydro-1,4-benzodioxin-6-carboxylat [German] [ACD/IUPAC Name]
2-[tert-butyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
2-(tert-butyl(methyl)amino)ethyl 2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylate
2-[TERT-BUTYL(METHYL)AMINO]ETHYL 2,3-DIHYDRO-1,4-BENZODIOXINE-7-CARBOXYLATE
420096-90-8 [RN]

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

BAS 02975341 [DBID]
ChemDiv1_008585 [DBID]
EU-0009231 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.8±27.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.89
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 8.88
    ACD/KOC (pH 7.4): 82.66
    Polar Surface Area: 48 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 262.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-006  (Modified Grain method)
    Subcooled liquid VP: 7.7E-005 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):  1.032e+004
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0474e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -7.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3018
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2068  (months      )
   Biowin4 (Primary Survey Model) :   3.1925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3273
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6426
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.000284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.6634 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.836 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): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.02
      Log Koc:  1.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.480  years  
  Kb Half-Life at pH 7:      84.799  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.312 (BCF = 2.049)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+006  hours   (9.672E+004 days)
    Half-Life from Model Lake : 2.532E+007  hours   (1.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00392         0.79         1000       
   Water     39.1            1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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