ChemSpider 2D Image | Adamantan-1-yl{4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-5-yl}methanone | C20H22ClN3OS

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

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID2711835

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

Adamantan-1-yl{4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-5-yl}methanone [ACD/IUPAC Name]
Adamantan-1-yl{4-amino-2-[(3-chlorophényl)amino]-1,3-thiazol-5-yl}méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl{4-amino-2-[(3-chlorphenyl)amino]-1,3-thiazol-5-yl}methanon [German] [ACD/IUPAC Name]
Methanone, [4-amino-2-[(3-chlorophenyl)amino]-5-thiazolyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
{4-amino-2-[(3-chlorophenyl)amino]-1,3-thiazol-5-yl}(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-adamantyl[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone
1-adamantyl-[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]methanone
340809-07-6 [RN]
AC1MRM64
adamantanyl 4-amino-2-[(3-chlorophenyl)amino](1,3-thiazol-5-yl) ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/12426163 [DBID]
ZINC04281853 [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: 562.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.0±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5359.93
ACD/KOC (pH 5.5): 16249.88
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5363.13
ACD/KOC (pH 7.4): 16259.56
Polar Surface Area: 96 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 274.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.07075
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -13.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7303  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3772
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8314
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 19.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  5.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0062 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.769E+005
      Log Koc:  5.248 

 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 = 2.708 (BCF = 510)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.949E+012  hours   (1.229E+011 days)
    Half-Life from Model Lake : 3.217E+013  hours   (1.341E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       4.68e-008       1.93         1000       
   Water     1.93            4.32e+003    1000       
   Soil      70.4            8.64e+003    1000       
   Sediment  27.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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