ChemSpider 2D Image | benzodioxane | C14H19NO2

benzodioxane

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID5817

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

(±)-Piperoxane
(RS)-Piperoxane
1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine [ACD/IUPAC Name]
1-(2,3-Dihydro-1,4-benzodioxin-2-ylméthyl)pipéridine [French] [ACD/IUPAC Name]
1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]piperidine
2-(1-Piperidylmethyl)-1,4-benzodioxan
205-222-3 [EINECS]
59-39-2 [RN]
benzodioxane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-387/42302691 [DBID]
BRN 0222516 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1917 (estimated with error: 89) NIST Spectra mainlib_120933
    • Retention Index (Normal Alkane):

      1840 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 59392; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 331.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 118.1±10.7 °C
Index of Refraction: 1.546
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 40.12
Polar Surface Area: 22 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 209.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-005  (Modified Grain method)
    BP  (exp database):  193 @ 17 mm Hg deg C
    Subcooled liquid VP: 0.000325 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):  773.3
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-009  atm-m3/mole
   Group Method:   7.39E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -6.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.8775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5368
   Biowin6 (MITI Non-Linear Model):   0.4491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9191
 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):  0.0433 Pa (0.000325 mm Hg)
  Log Koa (Koawin est  ): 9.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-005 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00551 
       Octanol/air (Koa) model:  0.0836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8038 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.004 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2751
      Log Koc:  3.439 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.631 (BCF = 42.74)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.21E+004  hours   (504.3 days)
    Half-Life from Model Lake : 1.322E+005  hours   (5507 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0711          1.76         1000       
   Water     18.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.455           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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