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Search term: AMKADJITAAIDTC-LSHDLFTRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-bromophenol | C20H21BrN2OS

2-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-bromophenol

  • Molecular FormulaC20H21BrN2OS
  • Average mass417.362 Da
  • Monoisotopic mass416.055786 Da
  • ChemSpider ID13009091

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-bromophenol [ACD/IUPAC Name]
2-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}méthyl]-4-bromophénol [French] [ACD/IUPAC Name]
2-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-bromphenol [German] [ACD/IUPAC Name]
Phenol, 4-bromo-2-[(E)-[(4-tricyclo[3.3.1.13,7]dec-1-yl-2-thiazolyl)imino]methyl]- [ACD/Index Name]
(E)-2-(((4-(adamantan-1-yl)thiazol-2-yl)imino)methyl)-4-bromophenol
2-[(4-Adamantan-1-yl-thiazol-2-ylimino)-methyl]-4-bromo-phenol
317375-25-0 [RN]
4-bromo-2-[(E)-{[4-(tricyclo[3.3.1.13,7]dec-1-yl)-1,3-thiazol-2-yl]imino}methyl]phenol

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 551.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 287.2±32.9 °C
    Index of Refraction: 1.775
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.36
    ACD/LogD (pH 5.5): 6.20
    ACD/BCF (pH 5.5): 30031.64
    ACD/KOC (pH 5.5): 55152.02
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 8746.62
    ACD/KOC (pH 7.4): 16062.86
    Polar Surface Area: 74 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 62.4±7.0 dyne/cm
    Molar Volume: 251.1±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-011  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  0.04381
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -9.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3704
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9851  (months      )
   Biowin4 (Primary Survey Model) :   2.9783  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3678
 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):  9.35E-007 Pa (7.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  2.9E+003 
   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 =  36.2668 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.132E+007
      Log Koc:  7.054 

 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 = 4.094 (BCF = 1.24e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.408E+008  hours   (1.42E+007 days)
    Half-Life from Model Lake : 3.718E+009  hours   (1.549E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.00146         7.08         1000       
   Water     1.95            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.52e+003 hr

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