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ChemSpider 2D Image | 1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine | C28H29NO2

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

  • Molecular FormulaC28H29NO2
  • Average mass411.535 Da
  • Monoisotopic mass411.219818 Da
  • ChemSpider ID140263

More details:

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

1-[2-[4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy]ethyl]piperidine
1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidin [German] [ACD/IUPAC Name]
1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}piperidine [ACD/IUPAC Name]
1-{2-[4-(3-Phényl-2H-chromén-2-yl)phénoxy]éthyl}pipéridine [French] [ACD/IUPAC Name]
130064-18-5 [RN]
Piperidine, 1-[2-[4-(3-phenyl-2H-1-benzopyran-2-yl)phenoxy]ethyl]- [ACD/Index Name]
1-(2-(4-(3-Phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)piperidine
1-{2-[4-(3-Phenyl-2H-chromen-2-yl)-phenoxy]-ethyl}-piperidine
CDRI 85-287
CDRI-85/287
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC607873 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 177.7±18.7 °C
Index of Refraction: 1.606
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 83.48
ACD/KOC (pH 5.5): 130.77
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 3048.00
ACD/KOC (pH 7.4): 4774.80
Polar Surface Area: 22 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 361.0±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) =  7.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-011  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  0.01476
       log Kow used: 7.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014858 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 :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.32  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.7751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   3.1251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0941
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4937
 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):  9.39E-007 Pa (7.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.6784 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.935 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+007
      Log Koc:  7.135 

 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 = 4.369 (BCF = 2.337e+004)
       log Kow used: 7.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.579E+007  hours   (3.991E+006 days)
    Half-Life from Model Lake : 1.045E+009  hours   (4.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00114         0.142        1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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