ChemSpider 2D Image | 1-(4'-Methoxy-2-biphenylyl)-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}ethanone | C27H29NO3

1-(4'-Methoxy-2-biphenylyl)-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}ethanone

  • Molecular FormulaC27H29NO3
  • Average mass415.524 Da
  • Monoisotopic mass415.214752 Da
  • ChemSpider ID119681

More details:

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

1-(4'-Methoxy-2-biphenylyl)-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}ethanon [German] [ACD/IUPAC Name]
1-(4'-Methoxy-2-biphenylyl)-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}ethanone [ACD/IUPAC Name]
1-(4'-Méthoxy-2-biphénylyl)-2-{4-[2-(1-pyrrolidinyl)éthoxy]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4'-methoxy[1,1'-biphenyl]-2-yl)-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-4'-(2-(1-pyrrolidinyl)ethoxy)deoxybenzoin
2-(4-METHOXYPHENYL)-4'-(2-(PYRROLIDIN-1-YL)ETHOXY)DEOXYBENZOIN
2-Mpped
4-(β(N-Pyrrolidinyl)ethoxy)-4'-α,α-diphenylacetophenone
87198-64-9 [RN]
PEDAP

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.3±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 17.81
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 52.27
ACD/KOC (pH 7.4): 144.91
Polar Surface Area: 39 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 44.6±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  0.2404
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6698
   Biowin2 (Non-Linear Model)     :   0.3789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8125  (months      )
   Biowin4 (Primary Survey Model) :   3.0237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1204
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0492
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  4.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0729 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.487E+005
      Log Koc:  5.812 

 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 = 2.983 (BCF = 961.9)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+010  hours   (4.562E+008 days)
    Half-Life from Model Lake : 1.194E+011  hours   (4.977E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.000163        1.56         1000       
   Water     2.74            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  44.8            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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