ChemSpider 2D Image | 3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone | C21H24Cl2N2O2

3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone

  • Molecular FormulaC21H24Cl2N2O2
  • Average mass407.333 Da
  • Monoisotopic mass406.121490 Da
  • ChemSpider ID17323157

More details:

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

2-Azetidinone, 3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-[(propylamino)methyl]- [ACD/Index Name]
3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone
3-(2,4-Dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-[(propylamino)methyl]-2-azetidinone [ACD/IUPAC Name]
3-(2,4-Dichlorophénoxy)-1-(2,3-diméthylphényl)-4-[(propylamino)méthyl]-2-azétidinone [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenoxy)-1-(2,3-dimethylphenyl)-4-[(propylamino)methyl]-2-azetidinon [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 16.97
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 71.06
ACD/KOC (pH 7.4): 205.53
Polar Surface Area: 42 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 328.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  0.2372
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7940
   Biowin2 (Non-Linear Model)     :   0.5980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6482  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4199
 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):  1.32E-006 Pa (9.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.2652 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.891E+004
      Log Koc:  4.897 

 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 = 2.966 (BCF = 923.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+009  hours   (8.152E+007 days)
    Half-Life from Model Lake : 2.134E+010  hours   (8.893E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00012         1.82         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.24            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

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