ChemSpider 2D Image | 2-{3-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,5-trioxo-1-imidazolidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide | C22H24N4O7

2-{3-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,5-trioxo-1-imidazolidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide

  • Molecular FormulaC22H24N4O7
  • Average mass456.449 Da
  • Monoisotopic mass456.164490 Da
  • ChemSpider ID10912128

More details:

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

1-Imidazolidineacetamide, 3-[2-(1-cyclohexen-1-yl)ethyl]-N-[[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]carbonyl]-2,4,5-trioxo- [ACD/Index Name]
2-{3-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,5-trioxo-1-imidazolidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2-{3-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,5-trioxo-1-imidazolidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide [ACD/IUPAC Name]
2-{3-[2-(1-Cyclohexén-1-yl)éthyl]-2,4,5-trioxo-1-imidazolidinyl}-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.82
ACD/KOC (pH 5.5): 326.51
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.18
ACD/KOC (pH 7.4): 317.34
Polar Surface Area: 134 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 321.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  819.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-020  (Modified Grain method)
    Subcooled liquid VP: 9.82E-017 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):  18.08
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.392E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -23.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3143
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1214  (months      )
   Biowin4 (Primary Survey Model) :   3.2551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1547
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2451
 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):  1.31E-014 Pa (9.82E-017 mm Hg)
  Log Koa (Koawin est  ): 25.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+008 
       Octanol/air (Koa) model:  6.84E+012 
   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 = 117.7704 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  10.41
      Log Koc:  1.017 

 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 = 0.985 (BCF = 9.662)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.208E+021  hours   (3.837E+020 days)
    Half-Life from Model Lake : 1.004E+023  hours   (4.185E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.56e-008       0.494        1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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