ChemSpider 2D Image | (2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-methyl-1-propanaminium | C20H24NO4

(2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-methyl-1-propanaminium

  • Molecular FormulaC20H24NO4
  • Average mass342.408 Da
  • Monoisotopic mass342.169983 Da
  • ChemSpider ID5336545

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-methyl-1-propanaminium [ACD/IUPAC Name]
(2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-methyl-1-propanaminium [German] [ACD/IUPAC Name]
(2S)-N-Benzyl-2-{[(2R)-2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl]oxy}-N-méthyl-1-propanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, N-[(2S)-2-[[[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]carbonyl]oxy]propyl]-N-methyl- [ACD/Index Name]

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

ZINC00808177 [DBID]

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

Density:
Boiling Point: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 19.82
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 103.89
ACD/KOC (pH 7.4): 782.15
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-006 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):  101.4
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9458
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2359  (months      )
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7385
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  1.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5866 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.25E+004
      Log Koc:  4.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.991E-002  L/mol-sec
  Kb Half-Life at pH 8:      89.224  days   
  Kb Half-Life at pH 7:       2.443  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.866 (BCF = 73.4)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+008  hours   (4.562E+006 days)
    Half-Life from Model Lake : 1.194E+009  hours   (4.977E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       7.42e-005       2.04         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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