ChemSpider 2D Image | 1-[1-(1,3-Benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxy-3-isopropylurea | C20H30N4O5

1-[1-(1,3-Benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxy-3-isopropylurea

  • Molecular FormulaC20H30N4O5
  • Average mass406.476 Da
  • Monoisotopic mass406.221619 Da
  • ChemSpider ID2961727

More details:

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

1-[1-(1,3-Benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxy-3-isopropylharnstoff [German] [ACD/IUPAC Name]
1-[1-(1,3-Benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxy-3-isopropylurea [ACD/IUPAC Name]
1-[1-(1,3-Benzodioxol-5-ylméthyl)-3-isopropyl-5,5-diméthyl-2-oxo-4-imidazolidinyl]-1-hydroxy-3-isopropylurée [French] [ACD/IUPAC Name]
1-[1-(1,3-Benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-isopropylurea
Urea, N-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-3-(1-methylethyl)-2-oxo-4-imidazolidinyl]-N-hydroxy-N'-(1-methylethyl)- [ACD/Index Name]
1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
1-[1-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
374915-72-7 [RN]
N-[1-(1,3-benzodioxol-5-ylmethyl)-3-isopropyl-5,5-dimethyl-2-oxoimidazolidin-4-yl]-N-hydroxy-N'-isopropylurea

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.45
    ACD/KOC (pH 5.5): 372.65
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.74
    ACD/KOC (pH 7.4): 363.00
    Polar Surface Area: 95 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 313.0±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-015  (Modified Grain method)
    Subcooled liquid VP: 8.03E-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):  82.39
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4848.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -17.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0714  (months      )
   Biowin4 (Primary Survey Model) :   3.0884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4253
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0969
 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):  1.07E-010 Pa (8.03E-013 mm Hg)
  Log Koa (Koawin est  ): 18.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+004 
       Octanol/air (Koa) model:  1.7E+006 
   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 = 324.1883 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.755 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  305.3
      Log Koc:  2.485 

 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 = 0.679 (BCF = 4.78)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.415E+015  hours   (2.256E+014 days)
    Half-Life from Model Lake : 5.907E+016  hours   (2.461E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       3.23e-006       0.62         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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