ChemSpider 2D Image | SCH-48461 | C26H27NO3

SCH-48461

  • Molecular FormulaC26H27NO3
  • Average mass401.497 Da
  • Monoisotopic mass401.199097 Da
  • ChemSpider ID117230
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,4S)-1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)-2-azetidinon [German] [ACD/IUPAC Name]
(3R,4S)-1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)-2-azetidinone [ACD/IUPAC Name]
(3R,4S)-1,4-Bis(4-méthoxyphényl)-3-(3-phénylpropyl)-2-azétidinone [French] [ACD/IUPAC Name]
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
148260-92-8 [RN]
2-Azetidinone, 1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)-, (3R,4S)- [ACD/Index Name]
T0H910M40A
(3R,4S)-1,4-Bis-(4-methoxy-phenyl)-3-(3-phenyl-propyl)-azetidin-2-one
1,4-BIS(4-METHOXYPHENYL)-3-(3-PHENYLPROPYL)-2-AZETIDIN-1-YLNE
1,4-Bis(4-methoxyphenyl)-3-(3-phenylpropyl)-2-azetidinone [ACD/IUPAC Name]
More...

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

SCH-48461 [DBID] [Wiki]
SCH 48461 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 621.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.6±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4031.41
ACD/KOC (pH 5.5): 13254.97
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4031.43
ACD/KOC (pH 7.4): 13255.06
Polar Surface Area: 39 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 349.7±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) =  5.72

 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):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.03922
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -9.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2131
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1882
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5546
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  1.06E+003 
   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 =  59.9752 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.140 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    :  2.784E+005
      Log Koc:  5.445 

 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 = 3.703 (BCF = 5045)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.95E+008  hours   (1.646E+007 days)
    Half-Life from Model Lake : 4.309E+009  hours   (1.795E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00477         4.28         1000       
   Water     3.29            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.56e+003 hr




                    

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