ChemSpider 2D Image | 4-(3,4-Dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxy-2-azetidinone | C25H25NO4

4-(3,4-Dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxy-2-azetidinone

  • Molecular FormulaC25H25NO4
  • Average mass403.470 Da
  • Monoisotopic mass403.178345 Da
  • ChemSpider ID539404

More details:

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

2-Azetidinone, 4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxy- [ACD/Index Name]
4-(3,4-Dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxy-2-azetidinon [German] [ACD/IUPAC Name]
4-(3,4-Dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxy-2-azetidinone [ACD/IUPAC Name]
4-(3,4-Diméthoxyphényl)-1-(3,4-diméthylphényl)-3-phénoxy-2-azétidinone [French] [ACD/IUPAC Name]
4-(3,4-Dimethoxy-phenyl)-1-(3,4-dimethyl-phenyl)-3-phenoxy-azetidin-2-one
4-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-3-phenoxyazetidin-2-one
433251-21-9 [RN]

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

A2730/0115901 [DBID]
MLS000575299 [DBID]
SMR000196533 [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: 633.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1715.14
ACD/KOC (pH 5.5): 7189.67
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1715.14
ACD/KOC (pH 7.4): 7189.67
Polar Surface Area: 48 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 336.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.5551
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9513  (months      )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4009
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8594
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  234 
   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 = 119.0440 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 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    :  2.237E+005
      Log Koc:  5.350 

 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 = 2.654 (BCF = 451)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+009  hours   (8.334E+007 days)
    Half-Life from Model Lake : 2.182E+010  hours   (9.091E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00164         2.16         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.75            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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