ChemSpider 2D Image | 1-Cyclohexyl-3-(4-pyridinylmethyl)urea | C13H19N3O

1-Cyclohexyl-3-(4-pyridinylmethyl)urea

  • Molecular FormulaC13H19N3O
  • Average mass233.309 Da
  • Monoisotopic mass233.152817 Da
  • ChemSpider ID776140

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

1-Cyclohexyl-3-(4-pyridinylmethyl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-pyridinylmethyl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-pyridinylméthyl)urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-(4-pyridinylmethyl)- [ACD/Index Name]
131519-56-7 [RN]
1-cyclohexyl-3-(pyridin-4-ylmethyl)urea
1-cyclohexyl-3-[(pyridin-4-yl)methyl]urea
1-Cyclohexyl-3-pyridin-4-ylmethyl-urea
3-cyclohexyl-1-(pyridin-4-ylmethyl)urea
3-cyclohexyl-1-[(pyridin-4-yl)methyl]urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06978158 [DBID]
ZINC00461789 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 474.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 241.0±22.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 5.43
    ACD/KOC (pH 5.5): 100.25
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.23
    ACD/KOC (pH 7.4): 170.32
    Polar Surface Area: 54 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 208.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-005 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):  8244
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40636 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 :   3.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -10.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4819
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0728
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5275
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 13.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  2.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8476 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1554
      Log Koc:  3.191 

 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 = 0.967 (BCF = 9.276)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+009  hours   (1.102E+008 days)
    Half-Life from Model Lake : 2.886E+010  hours   (1.203E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       9.93         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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