ChemSpider 2D Image | {3-(3-Chlorobenzyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanol | C22H26ClNO4

{3-(3-Chlorobenzyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanol

  • Molecular FormulaC22H26ClNO4
  • Average mass403.899 Da
  • Monoisotopic mass403.155029 Da
  • ChemSpider ID17319789

More details:

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

[3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl]methanol
{3-(3-Chlorbenzyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanol [German] [ACD/IUPAC Name]
{3-(3-Chlorobenzyl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanol [ACD/IUPAC Name]
{3-(3-Chlorobenzyl)-1-[(7-méthoxy-1,3-benzodioxol-5-yl)méthyl]-3-pipéridinyl}méthanol [French] [ACD/IUPAC Name]
3-Piperidinemethanol, 3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.8±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 14.32
ACD/KOC (pH 7.4): 110.43
Polar Surface Area: 51 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 318.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  112.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4149.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8450
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6899  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8925
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 489.1335 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.744 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.700001 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.754 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.86
      Log Koc:  1.995 

 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 = 0.832 (BCF = 6.79)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.796E+009  hours   (2.415E+008 days)
    Half-Life from Model Lake : 6.323E+010  hours   (2.635E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00211         0.331        1000       
   Water     9.64            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  0.179           3.89e+004    0          
     Persistence Time: 4.37e+003 hr

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