ChemSpider 2D Image | 1-Cyclohexyl-3-[2-(4-pyridinyl)ethyl]urea | C14H21N3O

1-Cyclohexyl-3-[2-(4-pyridinyl)ethyl]urea

  • Molecular FormulaC14H21N3O
  • Average mass247.336 Da
  • Monoisotopic mass247.168457 Da
  • ChemSpider ID621067

More details:






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

1-Cyclohexyl-3-[2-(4-pyridinyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(4-pyridinyl)ethyl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(4-pyridinyl)éthyl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
1-Cyclohexyl-3-(2-pyridin-4-yl-ethyl)-urea
1-cyclohexyl-3-[2-(pyridin-4-yl)ethyl]urea
N-cyclohexyl[(2-(4-pyridyl)ethyl)amino]carboxamide
N-cyclohexyl-N'-[2-(4-pyridinyl)ethyl]urea
Urea, 1-cyclohexyl-3-(2-pyridin-4-yl-ethyl)-

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

A2988/0125889 [DBID]
BAS 06977316 [DBID]
TimTec1_006074 [DBID]
ZINC00104417 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 484.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.8±22.9 °C
Index of Refraction: 1.549
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 89.53
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.41
ACD/KOC (pH 7.4): 277.86
Polar Surface Area: 54 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 225.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  2630
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12510 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 :   4.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.680E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5299
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0805
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4390
 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):  0.00126 Pa (9.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  6.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0794 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8772 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2866
      Log Koc:  3.457 

 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 = 1.346 (BCF = 22.16)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+009  hours   (8.545E+007 days)
    Half-Life from Model Lake : 2.237E+010  hours   (9.322E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       3.98e-006       9.21         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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