ChemSpider 2D Image | 1-Adamantan-1-yl-3-(2-{[(6-chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]sulfanyl}ethyl)thiourea | C19H27ClN4S3

1-Adamantan-1-yl-3-(2-{[(6-chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]sulfanyl}ethyl)thiourea

  • Molecular FormulaC19H27ClN4S3
  • Average mass443.092 Da
  • Monoisotopic mass442.108643 Da
  • ChemSpider ID2300272

More details:

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

1-Adamantan-1-yl-3-(2-{[(6-chlor-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]sulfanyl}ethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(2-{[(6-chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]sulfanyl}ethyl)thiourea [ACD/IUPAC Name]
1-Adamantan-1-yl-3-(2-{[(6-chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)méthyl]sulfanyl}éthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-[[(6-chloro-2,3-dihydroimidazo[2,1-b]thiazol-5-yl)methyl]thio]ethyl]-N'-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(Adamant-1-yl)-3-(2-(6-chloro-2,3-dihydroimidazo(2,1-b)thiazol-5-ylmethylsulfonyl)ethyl)thiourea
152218-06-9 [RN]
1-Adchat-thiourea
N-(2-(((6-Chloro-2,3-dihydroimidazo(2,1-b)thiazol-5-yl)methyl)thio)ethyl)-N'-tricyclo(3.3.1(3,7))dec-1-ylthiourea
Thiourea, N-(2-(((6-chloro-2,3-dihydroimidazo(2,1-b)thiazol-5-yl)methyl)thio)ethyl)-N'-tricyclo(3.3.1(3,7))dec-1-yl-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 616.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.5±34.3 °C
Index of Refraction: 1.817
Molar Refractivity: 118.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1017.97
ACD/KOC (pH 5.5): 4947.13
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1019.48
ACD/KOC (pH 7.4): 4954.43
Polar Surface Area: 125 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 273.1±7.0 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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-013  (Modified Grain method)
    Subcooled liquid VP: 2.68E-010 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):  0.539
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024328 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3804
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7471  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1673
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2654
 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):  3.57E-008 Pa (2.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84 
       Octanol/air (Koa) model:  8.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4087 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.784E+004
      Log Koc:  4.578 

 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 = 3.351 (BCF = 2245)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.129E+009  hours   (3.804E+008 days)
    Half-Life from Model Lake : 9.959E+010  hours   (4.15E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000892        1.19         1000       
   Water     2.55            4.32e+003    1000       
   Soil      75.8            8.64e+003    1000       
   Sediment  21.6            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

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