ChemSpider 2D Image | 6-[(3,4-Dichlorophenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol | C18H17Cl2NO3

6-[(3,4-Dichlorophenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol

  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID2557904

More details:

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

1,3-Benzodioxol-5-ol, 6-[(3,4-dichlorophenyl)-1-pyrrolidinylmethyl]- [ACD/Index Name]
6-[(3,4-Dichlorophenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol [ACD/IUPAC Name]
6-[(3,4-Dichlorophényl)(1-pyrrolidinyl)méthyl]-1,3-benzodioxol-5-ol [French] [ACD/IUPAC Name]
6-[(3,4-Dichlorphenyl)(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol [German] [ACD/IUPAC Name]
439110-78-8 [RN]
6-[(3,4-dichlorophenyl)(pyrrolidin-1-yl)methyl]-2H-1,3-benzodioxol-5-ol
6-[(3,4-dichlorophenyl)-pyrrolidino-methyl]sesamol
MFCD03012819 [MDL number]

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

Bionet1_000054 [DBID]
MixCom2_000207 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 483.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 246.0±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 4.45
    ACD/KOC (pH 5.5): 24.56
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 209.20
    ACD/KOC (pH 7.4): 1153.56
    Polar Surface Area: 42 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 255.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  7.06
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.51 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 :   5.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -9.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5329
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8644  (months      )
   Biowin4 (Primary Survey Model) :   2.8106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4254
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 424.9669 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.122 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    :  148
      Log Koc:  2.170 

 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 = 1.865 (BCF = 73.26)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+008  hours   (8.504E+006 days)
    Half-Life from Model Lake : 2.226E+009  hours   (9.277E+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       0.00932         0.499        1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.723           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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