ChemSpider 2D Image | 4-(3,4-Dibutoxybenzyl)-2-imidazolidinone | C18H28N2O3

4-(3,4-Dibutoxybenzyl)-2-imidazolidinone

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID19982478

More details:






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

2-Imidazolidinone, 4-[(3,4-dibutoxyphenyl)methyl]- [ACD/Index Name]
4-(3,4-Dibutoxybenzyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
4-(3,4-Dibutoxybenzyl)-2-imidazolidinone [ACD/IUPAC Name]
4-(3,4-Dibutoxybenzyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
4-(3,4-Dibutoxybenzyl)imidazolidin-2-one
123774-76-5 [RN]
4-[(3,4-DIBUTOXYPHENYL)METHYL]IMIDAZOLIDIN-2-ONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±24.6 °C
Index of Refraction: 1.513
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.11
ACD/KOC (pH 5.5): 1522.59
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.11
ACD/KOC (pH 7.4): 1522.60
Polar Surface Area: 60 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 302.6±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.28E-007 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):  3.708
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.504E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1303
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8966  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.2459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0648
 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):  4.37E-005 Pa (3.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0686 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7754 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+004
      Log Koc:  4.135 

 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 = 2.365 (BCF = 232)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.592E+008  hours   (2.746E+007 days)
    Half-Life from Model Lake : 7.191E+009  hours   (2.996E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000122        3.03         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.91            3.24e+003    0          
     Persistence Time: 796 hr




                    

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