ChemSpider 2D Image | 3-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}oxy)-1-(2-propyn-1-yl)-2,4-imidazolidinedione | C16H20N2O4

3-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}oxy)-1-(2-propyn-1-yl)-2,4-imidazolidinedione

  • Molecular FormulaC16H20N2O4
  • Average mass304.341 Da
  • Monoisotopic mass304.142303 Da
  • ChemSpider ID11677252

More details:






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

2,4-Imidazolidinedione, 3-[[[2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl]oxy]-1-(2-propyn-1-yl)- [ACD/Index Name]
3-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}oxy)-1-(2-propin-1-yl)-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}oxy)-1-(2-propyn-1-yl)-2,4-imidazolidinedione [ACD/IUPAC Name]
3-({[2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropyl]carbonyl}oxy)-1-(2-propyn-1-yl)-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
72963-72-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.0±30.7 °C
Index of Refraction: 1.562
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.84
ACD/KOC (pH 5.5): 842.87
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.84
ACD/KOC (pH 7.4): 842.87
Polar Surface Area: 67 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 244.5±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-009  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  747.9
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -6.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4187
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0238
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0949
 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):  4.07E-005 Pa (3.05E-007 mm Hg)
  Log Koa (Koawin est  ): 8.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  5.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.727 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.00401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2510 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  729.1
      Log Koc:  2.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.350E+003  L/mol-sec
  Kb Half-Life at pH 8:       8.555  minutes
  Kb Half-Life at pH 7:       1.426  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.373 (BCF = 2.36)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.486E+005  hours   (1.453E+004 days)
    Half-Life from Model Lake : 3.803E+006  hours   (1.585E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0288          0.51         1000       
   Water     41              900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.0981          8.1e+003     0          
     Persistence Time: 742 hr




                    

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