ChemSpider 2D Image | 1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)urea | C9H15N5O

1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)urea

  • Molecular FormulaC9H15N5O
  • Average mass209.248 Da
  • Monoisotopic mass209.127655 Da
  • ChemSpider ID2741047

More details:

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

1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(1H-1,2,4-triazol-5-yl)urée [French] [ACD/IUPAC Name]
urea, N-cyclohexyl-N'-1H-1,2,4-triazol-3-yl-
Urea, N-cyclohexyl-N'-1H-1,2,4-triazol-5-yl- [ACD/Index Name]
1-Cyclohexyl-3-(1H-[1,2,4]triazol-3-yl)-urea
1-cyclohexyl-3-(1H-1,2,4-triazol-3-yl)urea
MFCD00458232
N-cyclohexyl(1H-1,2,4-triazol-3-ylamino)carboxamide

    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: 1.569
    Molar Refractivity: 54.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 58.88
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.08
    ACD/KOC (pH 7.4): 58.66
    Polar Surface Area: 83 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 164.9±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.6E-006 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):  940.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79321 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 :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.5093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2089
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1800
 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):  0.00048 Pa (3.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  2.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2866 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.6
      Log Koc:  2.007 

 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 = 0.761 (BCF = 5.764)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+009  hours   (1.548E+008 days)
    Half-Life from Model Lake : 4.052E+010  hours   (1.688E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       2.94e-006       11.5         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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