ChemSpider 2D Image | 1-{2-[4-(2-Phenylnaphtho[2,1-b]furan-1-yl)phenoxy]ethyl}pyrrolidine | C30H27NO2

1-{2-[4-(2-Phenylnaphtho[2,1-b]furan-1-yl)phenoxy]ethyl}pyrrolidine

  • Molecular FormulaC30H27NO2
  • Average mass433.541 Da
  • Monoisotopic mass433.204193 Da
  • ChemSpider ID118368

More details:

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

1-{2-[4-(2-Phenylnaphtho[2,1-b]furan-1-yl)phenoxy]ethyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{2-[4-(2-Phenylnaphtho[2,1-b]furan-1-yl)phenoxy]ethyl}pyrrolidine [ACD/IUPAC Name]
1-{2-[4-(2-Phénylnaphto[2,1-b]furan-1-yl)phénoxy]éthyl}pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[2-[4-(2-phenylnaphtho[2,1-b]furan-1-yl)phenoxy]ethyl]- [ACD/Index Name]
1-(2-(p-(2-Phenylnaphtho(2,1-b)furan-1-yl)phenoxy)ethyl)pyrrolidine
1-[2-(4-{2-PHENYLNAPHTHO[2,1-B]FURAN-1-YL}PHENOXY)ETHYL]PYRROLIDINE
24365-61-5 [RN]
25433-85-6 [RN]
2-Phenyl-1-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)naphtho(2,1-b)furan
2-Phenyl-1-p-(β-pyrrolidinoethoxy)phenylnaphtho(2,1-b)furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66/179 [DBID]
BRN 1405376 [DBID]
NSC127724 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.5±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 62.34
ACD/KOC (pH 5.5): 90.73
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 530.21
ACD/KOC (pH 7.4): 771.67
Polar Surface Area: 26 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 367.3±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.75E-011 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):  0.000273
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -9.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.2103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9502  (months      )
   Biowin4 (Primary Survey Model) :   3.0162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7021
 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):  6.33E-009 Pa (4.75E-011 mm Hg)
  Log Koa (Koawin est  ): 17.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  474 
       Octanol/air (Koa) model:  5.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0900 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+008
      Log Koc:  8.309 

 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 = 3.590 (BCF = 3889)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+008  hours   (5.557E+006 days)
    Half-Life from Model Lake : 1.455E+009  hours   (6.063E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0158          1.77         1000       
   Water     1.39            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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