ChemSpider 2D Image | 1-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea | C20H22ClN3OS

1-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID3404629

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

1-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea [ACD/IUPAC Name]
1-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-3-(4-chlorophényl)urée [French] [ACD/IUPAC Name]
1-[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]-3-(4-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-(4-tricyclo[3.3.1.13,7]dec-1-yl-2-thiazolyl)- [ACD/Index Name]
[(4-adamantanyl(1,3-thiazol-2-yl))amino]-N-(4-chlorophenyl)carboxamide
1-(4-Adamantan-1-yl-thiazol-2-yl)-3-(4-chloro-phenyl)-urea
1-(4-chlorophenyl)-3-[4-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3-thiazol-2-yl]urea
1-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea
445021-13-6 [RN]
AC1N5F7J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40733490 [DBID]
ZINC04650862 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 3346.68
    ACD/KOC (pH 5.5): 9195.20
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 148.20
    ACD/KOC (pH 7.4): 407.20
    Polar Surface Area: 82 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 273.5±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  0.004002
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00058499 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 :   7.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.449E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1965
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9232  (months      )
   Biowin4 (Primary Survey Model) :   2.9693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1714
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9793
 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):  1.02E-006 Pa (7.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95 
       Octanol/air (Koa) model:  8.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8166 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.09E+005
      Log Koc:  5.612 

 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 = 4.672 (BCF = 4.702e+004)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+010  hours   (6.777E+008 days)
    Half-Life from Model Lake : 1.774E+011  hours   (7.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       2.71e-005       6.97         1000       
   Water     1.3             1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.1e+003 hr

    Click to predict properties on the Chemicalize site


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