ChemSpider 2D Image | 2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propen-1-yl]-1-piperidinol | C15H19NO3

2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propen-1-yl]-1-piperidinol

  • Molecular FormulaC15H19NO3
  • Average mass261.316 Da
  • Monoisotopic mass261.136505 Da
  • ChemSpider ID4943554
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propen-1-yl]-1-piperidinol [ACD/IUPAC Name]
2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propen-1-yl]-1-piperidinol [German] [ACD/IUPAC Name]
2-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propén-1-yl]-1-pipéridinol [French] [ACD/IUPAC Name]
Piperidine, 2-[(2E)-3-(1,3-benzodioxol-5-yl)-2-propen-1-yl]-1-hydroxy- [ACD/Index Name]
122427-16-1 [RN]
2-[3-(1,3-Benzodioxol-5-yl)prop-2-enyl]-1-hydroxypiperidine
3,4-methylenedioxycinnamylhydroxypiperidine
MDCP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 425.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.2±24.6 °C
Index of Refraction: 1.620
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 28.70
ACD/KOC (pH 5.5): 334.94
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.40
ACD/KOC (pH 7.4): 541.43
Polar Surface Area: 42 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 212.1±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):  430.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  190.1
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13899 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 :   8.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0716
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5807
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.3011 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.095 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.815000 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.802 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  387.6
      Log Koc:  2.588 

 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 = 1.132 (BCF = 13.55)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+006  hours   (4.549E+004 days)
    Half-Life from Model Lake : 1.191E+007  hours   (4.962E+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       0.024           0.519        1000       
   Water     23.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 967 hr




                    

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