ChemSpider 2D Image | 6-[(2,3-Dimethoxyphenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol | C20H23NO5

6-[(2,3-Dimethoxyphenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol

  • Molecular FormulaC20H23NO5
  • Average mass357.400 Da
  • Monoisotopic mass357.157623 Da
  • ChemSpider ID2627262

More details:

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

1,3-Benzodioxol-5-ol, 6-[(2,3-dimethoxyphenyl)-1-pyrrolidinylmethyl]- [ACD/Index Name]
6-[(2,3-Dimethoxyphenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol [ACD/IUPAC Name]
6-[(2,3-Dimethoxyphenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol [German] [ACD/IUPAC Name]
6-[(2,3-Diméthoxyphényl)(1-pyrrolidinyl)méthyl]-1,3-benzodioxol-5-ol [French] [ACD/IUPAC Name]
6-[(2,3-dimethoxyphenyl)(pyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
299420-77-2 [RN]
6-((2,3-Dimethoxyphenyl)(pyrrolidin-1-yl)methyl)benzo[d][1,3]dioxol-5-ol
6-[(2,3-dimethoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
6-[(2,3-dimethoxyphenyl)pyrrolidinylmethyl]-2H-benzo[d]1,3-dioxolen-5-ol
MFCD00667382

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 494.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 252.9±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 7.30
    ACD/KOC (pH 7.4): 82.15
    Polar Surface Area: 60 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 279.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.15E-010 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):  202.5
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1000
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4239
 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):  8.2E-008 Pa (6.15E-010 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 469.8066 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.392 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  29.18
      Log Koc:  1.465 

 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 = 0.599 (BCF = 3.972)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+010  hours   (1.318E+009 days)
    Half-Life from Model Lake :  3.45E+011  hours   (1.437E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000559        0.459        1000       
   Water     30.4            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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