ChemSpider 2D Image | 2-(2-Phenoxyphenyl)pyrrolidine | C16H17NO

2-(2-Phenoxyphenyl)pyrrolidine

  • Molecular FormulaC16H17NO
  • Average mass239.312 Da
  • Monoisotopic mass239.131012 Da
  • ChemSpider ID2886378

More details:

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

2-(2-Phenoxyphenyl)pyrrolidin [German] [ACD/IUPAC Name]
2-(2-Phenoxyphenyl)pyrrolidine [ACD/IUPAC Name]
2-(2-Phénoxyphényl)pyrrolidine [French] [ACD/IUPAC Name]
68548-77-6 [RN]
Pyrrolidine, 2-(2-phenoxyphenyl)- [ACD/Index Name]
2-(2-PHENOXYPHENYL)-PYRROLIDINE
MFCD02663514
Pyrrolidine,2-(2-phenoxyphenyl)-

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 337.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 141.2±15.4 °C
    Index of Refraction: 1.576
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.04
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 8.47
    Polar Surface Area: 21 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 219.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-006  (Modified Grain method)
    Subcooled liquid VP: 6.29E-005 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):  257.4
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.851 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.940E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3521
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2237
 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):  0.00839 Pa (6.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6906 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.031E+004
      Log Koc:  4.482 

 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 = 2.032 (BCF = 107.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+004  hours   (1655 days)
    Half-Life from Model Lake : 4.335E+005  hours   (1.806E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0684          2.65         1000       
   Water     15.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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