ChemSpider 2D Image | 3-Cyclohexyl-1-[3-cyclohexyl-1-(3-hydrazino-3-oxopropyl)-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxyurea | C21H38N6O4

3-Cyclohexyl-1-[3-cyclohexyl-1-(3-hydrazino-3-oxopropyl)-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxyurea

  • Molecular FormulaC21H38N6O4
  • Average mass438.564 Da
  • Monoisotopic mass438.295441 Da
  • ChemSpider ID5050538

More details:

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

1-Imidazolidinepropanoic acid, 3-cyclohexyl-4-[[(cyclohexylamino)carbonyl]hydroxyamino]-5,5-dimethyl-2-oxo-, hydrazide [ACD/Index Name]
3-Cyclohexyl-1-[3-cyclohexyl-1-(3-hydrazino-3-oxopropyl)-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
3-Cyclohexyl-1-[3-cyclohexyl-1-(3-hydrazino-3-oxopropyl)-5,5-dimethyl-2-oxo-4-imidazolidinyl]-1-hydroxyurea [ACD/IUPAC Name]
3-Cyclohexyl-1-[3-cyclohexyl-1-(3-hydrazino-3-oxopropyl)-5,5-diméthyl-2-oxo-4-imidazolidinyl]-1-hydroxyurée [French] [ACD/IUPAC Name]

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

ChemDiv1_025008 [DBID]

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: 1.597
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 171.68
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.12
ACD/KOC (pH 7.4): 168.22
Polar Surface Area: 131 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 345.2±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-019  (Modified Grain method)
    Subcooled liquid VP: 1.41E-016 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):  20.59
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3929e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -24.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3548
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0179  (months      )
   Biowin4 (Primary Survey Model) :   3.0615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6871
 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):  1.88E-014 Pa (1.41E-016 mm Hg)
  Log Koa (Koawin est  ): 26.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+008 
       Octanol/air (Koa) model:  8.41E+013 
   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 =  89.5002 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 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    :  4780
      Log Koc:  3.679 

 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 = 1.042 (BCF = 11)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.432E+022  hours   (3.93E+021 days)
    Half-Life from Model Lake : 1.029E+024  hours   (4.287E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.2e-009        2.87         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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