ChemSpider 2D Image | (2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidine | C12H15NO2

(2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidine

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID1884043

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin [German] [ACD/IUPAC Name]
(2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidine [ACD/IUPAC Name]
(2S)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-, (2S)- [ACD/Index Name]
1213614-35-7 [RN]
6-((2S)PYRROLIDIN-2-YL)-2H,3H-BENZO[E]1,4-DIOXIN
MFCD07772469

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 318.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 126.7±17.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 30 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 177.8±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000507 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):  3879
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1918.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0675
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6388
   Biowin6 (MITI Non-Linear Model):   0.6827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5161
 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):  0.0676 Pa (0.000507 mm Hg)
  Log Koa (Koawin est  ): 9.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  0.000895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.0668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9953 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1099
      Log Koc:  3.041 

 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 = 1.133 (BCF = 13.59)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.21E+005  hours   (2.171E+004 days)
    Half-Life from Model Lake : 5.684E+006  hours   (2.368E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0119          1.78         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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