ChemSpider 2D Image | Adamantan-1-yl[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanone | C16H23N3OS

Adamantan-1-yl[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanone

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID2986135

More details:






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

Adamantan-1-yl[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanone [ACD/IUPAC Name]
Adamantan-1-yl[4-amino-2-(éthylamino)-1,3-thiazol-5-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-amino-2-(ethylamino)-5-thiazolyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[4-amino-2-(ethylamino)-1,3-thiazol-5-yl](tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-adamantyl[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanone
1-adamantyl-[4-amino-2-(ethylamino)-1,3-thiazol-5-yl]methanone
1-adamantyl-[4-amino-2-(ethylamino)thiazol-5-yl]methanone
340809-14-5 [RN]
5-(adamantan-1-ylcarbonyl)-2-N-ethyl-1,3-thiazole-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/12226071 [DBID]
ZINC04592579 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.1±29.6 °C
Index of Refraction: 1.670
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 207.91
ACD/KOC (pH 5.5): 1579.02
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.86
ACD/KOC (pH 7.4): 1609.02
Polar Surface Area: 96 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 232.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  7.978
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0425
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0197  (months      )
   Biowin4 (Primary Survey Model) :   3.0146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1211
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1010
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 16.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7641 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6939
      Log Koc:  3.841 

 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 = 1.305 (BCF = 20.19)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.668E+011  hours   (1.528E+010 days)
    Half-Life from Model Lake : 4.001E+012  hours   (1.667E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       2.44e-008       6.62         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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