ChemSpider 2D Image | 1-(2-{4-[3-(4-Methoxyphenyl)-2H-chromen-2-yl]phenoxy}ethyl)piperidine | C29H31NO3

1-(2-{4-[3-(4-Methoxyphenyl)-2H-chromen-2-yl]phenoxy}ethyl)piperidine

  • Molecular FormulaC29H31NO3
  • Average mass441.561 Da
  • Monoisotopic mass441.230408 Da
  • ChemSpider ID117398

More details:

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

1-(2-{4-[3-(4-Methoxyphenyl)-2H-chromen-2-yl]phenoxy}ethyl)piperidin [German] [ACD/IUPAC Name]
1-(2-{4-[3-(4-Methoxyphenyl)-2H-chromen-2-yl]phenoxy}ethyl)piperidine [ACD/IUPAC Name]
1-(2-{4-[3-(4-Méthoxyphényl)-2H-chromén-2-yl]phénoxy}éthyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[2-[4-[3-(4-methoxyphenyl)-2H-1-benzopyran-2-yl]phenoxy]ethyl]- [ACD/Index Name]
1-(2-(4-(3-(4-Methoxyphenyl)-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
157173-60-9 [RN]
2-(4-(2-PIPERIDIN-1-YLETHOXY)PHENYL)-3-(4-METHOXYPHENYL)-2H-BENZOPYRAN
2-(4-(2-Piperidinoethoxy)phenyl)-3-(4-methoxyphenyl)-2H-1-benzopyran
2-(4-(2-Piperidinoethoxy)phenyl)-3-(4-methoxyphenyl)-2H-benzopyran
Piperidine, 1-(2-(4-(3-(4-methoxyphenyl)-2H-1-benzopyran-2-yl)phenoxy)ethyl)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 160.7±27.3 °C
Index of Refraction: 1.597
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 47.45
ACD/KOC (pH 5.5): 87.28
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 1732.51
ACD/KOC (pH 7.4): 3186.72
Polar Surface Area: 31 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 385.0±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.008168
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00075016 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 :   7.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.857E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -10.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7278
   Biowin2 (Non-Linear Model)     :   0.7791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.1540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5180
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8920 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.115 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+007
      Log Koc:  7.630 

 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 = 4.258 (BCF = 1.81e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+009  hours   (7.013E+007 days)
    Half-Life from Model Lake : 1.836E+010  hours   (7.65E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000678        0.141        1000       
   Water     1.33            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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