ChemSpider 2D Image | (3R,5S)-5-{[Bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-pyrrolidinol | C26H29NO4

(3R,5S)-5-{[Bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-pyrrolidinol

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID9048761

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5S)-5-{[Bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-pyrrolidinol [ACD/IUPAC Name]
(3R,5S)-5-{[Bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-pyrrolidinol [German] [ACD/IUPAC Name]
(3R,5S)-5-{[Bis(4-méthoxyphényl)(phényl)méthoxy]méthyl}-3-pyrrolidinol [French] [ACD/IUPAC Name]
(3R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}pyrrolidin-3-ol
151953-64-9 [RN]
3-Pyrrolidinol, 5-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-, (3R,5S)- [ACD/Index Name]
(3R,5S)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)pyrrolidin-3-ol
3-PYRROLIDINOL, 5-[[BIS(4-METHOXYPHENYL)PHENYLMETHOXY]METHYL]-,(3R,5S)-
COC1=CC=C(C=C1)C(OC[C@@H]1C[C@@H](O)CN1)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
MFCD29918292

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 298.2±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 120.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 2.04
    ACD/KOC (pH 5.5): 7.91
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 22.02
    ACD/KOC (pH 7.4): 85.56
    Polar Surface Area: 60 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 361.4±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-014  (Modified Grain method)
    Subcooled liquid VP: 8.91E-012 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):  9.318
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.6040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3394
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4060
 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):  1.19E-009 Pa (8.91E-012 mm Hg)
  Log Koa (Koawin est  ): 19.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  4.35E+006 
   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 = 191.7239 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  2.298E+004
      Log Koc:  4.361 

 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 = 2.369 (BCF = 233.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.883E+013  hours   (3.701E+012 days)
    Half-Life from Model Lake :  9.69E+014  hours   (4.038E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       9.67e-006       1.34         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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