ChemSpider 2D Image | (2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)methyl 2-propylpentanoate | C24H28N2O4

(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)methyl 2-propylpentanoate

  • Molecular FormulaC24H28N2O4
  • Average mass408.490 Da
  • Monoisotopic mass408.204895 Da
  • ChemSpider ID2340705

More details:

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

(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)methyl 2-propylpentanoate [ACD/IUPAC Name]
(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)methyl-2-propylpentanoat [German] [ACD/IUPAC Name]
2-Propylpentanoate de (2,5-dioxo-4,4-diphényl-1-imidazolidinyl)méthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 2-propyl-, (2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)methyl ester [ACD/Index Name]
189210-81-9 [RN]
3-Hydroxymethylphenytoin valproic acid ester
VAL-PHT

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.556
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3113.34
ACD/KOC (pH 5.5): 10502.70
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 268.90
ACD/KOC (pH 7.4): 907.12
Polar Surface Area: 76 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 352.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.24E-011 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):  0.07528
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1876
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0393
 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):  8.32E-009 Pa (6.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  361 
       Octanol/air (Koa) model:  225 
   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 =  23.0867 E-12 cm3/molecule-sec
      Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.560 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    :  1.158E+005
      Log Koc:  5.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.204E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.824  years  
  Kb Half-Life at pH 7:      18.243  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.408 (BCF = 2561)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+008  hours   (8.443E+006 days)
    Half-Life from Model Lake :  2.21E+009  hours   (9.21E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.138           11.1         1000       
   Water     7.51            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  35              8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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