ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(tetrahydro-2-furanylmethyl)-2-azetidinone | C21H20ClNO5

4-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(tetrahydro-2-furanylmethyl)-2-azetidinone

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID2232706

More details:






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

2-Azetidinone, 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(tetrahydro-2-furanylmethyl)-2-azetidinone [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-3-(4-chlorophénoxy)-1-(tétrahydro-2-furanylméthyl)-2-azétidinone [French] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-3-(4-chlorphenoxy)-1-(tetrahydro-2-furanylmethyl)-2-azetidinon [German] [ACD/IUPAC Name]
4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(tetrahydrofuran-2-ylmethyl)azetidin-2-one
4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one

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

A3439/0145960 [DBID]
BAS 09589683 [DBID]
ChemDiv2_002012 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.02
ACD/KOC (pH 5.5): 1220.70
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.02
ACD/KOC (pH 7.4): 1220.70
Polar Surface Area: 57 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 288.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  53.14
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -12.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3262
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9662  (months      )
   Biowin4 (Primary Survey Model) :   3.3560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6658
 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):  7.87E-007 Pa (5.9E-009 mm Hg)
  Log Koa (Koawin est  ): 14.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  54.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.9278 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.271 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.2
      Log Koc:  2.188 

 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 = 0.877 (BCF = 7.536)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+010  hours   (3.976E+009 days)
    Half-Life from Model Lake : 1.041E+012  hours   (4.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.93e-005       0.61         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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