ChemSpider 2D Image | 1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}pyrrolidine | C27H27NO2

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

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID115992

More details:






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

1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{2-[4-(3-Phenyl-2H-chromen-2-yl)phenoxy]ethyl}pyrrolidine [ACD/IUPAC Name]
1-{2-[4-(3-Phényl-2H-chromén-2-yl)phénoxy]éthyl}pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-(2-(4-(3-phenyl-2H-1-benzopyran-2-yl)phenoxy)ethyl)-
Pyrrolidine, 1-[2-[4-(3-phenyl-2H-1-benzopyran-2-yl)phenoxy]ethyl]- [ACD/Index Name]
1-{2-[4-(3-Phenyl-2H-chromen-2-yl)-phenoxy]-ethyl}-pyrrolidine
130378-74-4 [RN]
2-(4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL)-3-PHENYL-2H-1-BENZOPYRAN
2-(4-(2-pyrrolidinoethoxy)phenyl)-3-phenyl-2H-1-benzopyran
PEPPB

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 178.0±18.7 °C
Index of Refraction: 1.615
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 26.20
ACD/KOC (pH 5.5): 48.76
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 219.94
ACD/KOC (pH 7.4): 409.36
Polar Surface Area: 22 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 343.3±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.04739
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030742 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 :   9.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7449
   Biowin2 (Non-Linear Model)     :   0.8079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   3.1453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1162
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3737
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  4.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.5554 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.000 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.391E+006
      Log Koc:  6.869 

 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 = 4.560 (BCF = 3.63e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+008  hours   (5.224E+006 days)
    Half-Life from Model Lake : 1.368E+009  hours   (5.699E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.000827        0.143        1000       
   Water     1.53            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  61.8            1.3e+004     0          
     Persistence Time: 5.09e+003 hr




                    

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