ChemSpider 2D Image | 1-Acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)-4-imidazolidinone | C20H20Cl2N2O5

1-Acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)-4-imidazolidinone

  • Molecular FormulaC20H20Cl2N2O5
  • Average mass439.289 Da
  • Monoisotopic mass438.074921 Da
  • ChemSpider ID3446161

More details:

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

1-Acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)-4-imidazolidinone [ACD/IUPAC Name]
1-Acétyl-2-(2,4-dichlorophényl)-3-(2-hydroxy-3-phénoxypropoxy)-4-imidazolidinone [French] [ACD/IUPAC Name]
1-Acetyl-2-(2,4-dichlorphenyl)-3-(2-hydroxy-3-phenoxypropoxy)-4-imidazolidinon [German] [ACD/IUPAC Name]
4-Imidazolidinone, 1-acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)- [ACD/Index Name]
1-acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)-4-oxoimidazolidine
1-acetyl-2-(2,4-dichlorophenyl)-3-(2-hydroxy-3-phenoxypropoxy)imidazolidin-4-one
1-Acetyl-2-(2,4-dichloro-phenyl)-3-(2-hydroxy-3-phenoxy-propoxy)-imidazolidin-4-one
ZINC01445468

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

A1378/0061724 [DBID]
ChemDiv1_020291 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 630.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.0±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.12
ACD/KOC (pH 5.5): 556.95
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.12
ACD/KOC (pH 7.4): 556.95
Polar Surface Area: 79 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 301.4±5.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-015  (Modified Grain method)
    Subcooled liquid VP: 3.51E-013 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):  103
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.341E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -13.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.6448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8848  (months      )
   Biowin4 (Primary Survey Model) :   3.3001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0512
 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):  4.68E-011 Pa (3.51E-013 mm Hg)
  Log Koa (Koawin est  ): 15.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+004 
       Octanol/air (Koa) model:  350 
   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 =  93.1038 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 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    :  6874
      Log Koc:  3.837 

 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 = -0.243 (BCF = 0.5716)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+012  hours   (1.081E+011 days)
    Half-Life from Model Lake :  2.83E+013  hours   (1.179E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0167          2.76         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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