ChemSpider 2D Image | 1-Cyclohexyl-3-(4-phenyl-1,3-thiazol-2-yl)urea | C16H19N3OS

1-Cyclohexyl-3-(4-phenyl-1,3-thiazol-2-yl)urea

  • Molecular FormulaC16H19N3OS
  • Average mass301.407 Da
  • Monoisotopic mass301.124878 Da
  • ChemSpider ID620141

More details:

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

1-Cyclohexyl-3-(4-phenyl-1,3-thiazol-2-yl)harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-phenyl-1,3-thiazol-2-yl)urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(4-phényl-1,3-thiazol-2-yl)urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
(cyclohexylamino)-N-(4-phenyl(1,3-thiazol-2-yl))carboxamide
1-Cyclohexyl-3-(4-phenyl-thiazol-2-yl)-urea
221389-37-3 [RN]
N-cyclohexyl-N'-(4-phenyl-1,3-thiazol-2-yl)urea

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

ChemDiv1_006031 [DBID]
MLS000571411 [DBID]
SMR000193496 [DBID]
ZINC00102424 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 85.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 205.93
    ACD/KOC (pH 5.5): 1496.39
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 16.73
    ACD/KOC (pH 7.4): 121.57
    Polar Surface Area: 82 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 58.0±5.0 dyne/cm
    Molar Volume: 241.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.55E-008 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):  0.7055
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3618 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 :   4.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.6290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0789
 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):  1.27E-005 Pa (9.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4708 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3837
      Log Koc:  3.584 

 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 = 3.116 (BCF = 1307)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+010  hours   (9.648E+008 days)
    Half-Life from Model Lake : 2.526E+011  hours   (1.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.63e-006       9.35         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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