ChemSpider 2D Image | 1,1'-(1,6-Hexanediyl)bis[3-(5-methyl-1,2-oxazol-3-yl)urea] | C16H24N6O4

1,1'-(1,6-Hexanediyl)bis[3-(5-methyl-1,2-oxazol-3-yl)urea]

  • Molecular FormulaC16H24N6O4
  • Average mass364.400 Da
  • Monoisotopic mass364.185913 Da
  • ChemSpider ID271823

More details:

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

1,1'-(1,6-Hexandiyl)bis[3-(5-methyl-1,2-oxazol-3-yl)harnstoff] [German] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[3-(5-methyl-1,2-oxazol-3-yl)urea] [ACD/IUPAC Name]
1,1'-(1,6-Hexanediyl)bis[3-(5-méthyl-1,2-oxazol-3-yl)urée] [French] [ACD/IUPAC Name]
Urea, N,N''-1,6-hexanediylbis[N'-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
1,1'-hexane-1,6-diylbis[3-(5-methyl-1,2-oxazol-3-yl)urea]
MFCD00159729
N-(5-methylisoxazol-3-yl)[(6-{[N-(5-methylisoxazol-3-yl)carbamoyl]amino}hexyl)amino]carboxamide
N',N'''-1,6-hexanediylbis[N-(5-methyl-3-isoxazolyl)urea]
N',N'''-hexane-1,6-diylbis[N-(5-methylisoxazol-3-yl)urea]

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

NSC205578 [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: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 174.96
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.55
ACD/KOC (pH 7.4): 174.96
Polar Surface Area: 134 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 284.7±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  262.4
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -22.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6834
   Biowin2 (Non-Linear Model)     :   0.2667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2442  (months      )
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0576
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 23.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  2.09E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3445 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.59E+004
      Log Koc:  4.413 

 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 = 0.459 (BCF = 2.879)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+021  hours   (5.002E+019 days)
    Half-Life from Model Lake :  1.31E+022  hours   (5.457E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.96e-015       1.18         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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