ChemSpider 2D Image | 4'-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-biphenylyl acetate | C28H28N2O2S

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

  • Molecular FormulaC28H28N2O2S
  • Average mass456.599 Da
  • Monoisotopic mass456.187134 Da
  • ChemSpider ID21074470

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,1'-Biphenyl]-4-ol, 4'-[(E)-[(4-tricyclo[3.3.1.13,7]dec-1-yl-2-thiazolyl)imino]methyl]-, acetate (ester) [ACD/Index Name]
4'-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-biphenylyl acetate [ACD/IUPAC Name]
4'-[(E)-{[4-(Adamantan-1-yl)-1,3-thiazol-2-yl]imino}methyl]-4-biphenylyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4'-[(E)-{[4-(adamantan-1-yl)-1,3-thiazol-2-yl]imino}méthyl]-4-biphénylyle [French] [ACD/IUPAC Name]
[4-[4-[(E)-[4-(1-ADAMANTYL)-1,3-THIAZOL-2-YL]IMINOMETHYL]PHENYL]PHENYL] ACETATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.7±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 132.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 44675.09
ACD/KOC (pH 5.5): 69936.62
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54722.85
ACD/KOC (pH 7.4): 85665.89
Polar Surface Area: 80 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 344.0±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.001006
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5204
   Biowin2 (Non-Linear Model)     :   0.2462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1182  (months      )
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0146
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8334
 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):  5.47E-008 Pa (4.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.9 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2385 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7E+007
      Log Koc:  7.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.269E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.322  days   
  Kb Half-Life at pH 7:      63.224  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.568 (BCF = 3.701e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+007  hours   (6.658E+005 days)
    Half-Life from Model Lake : 1.743E+008  hours   (7.263E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0496          8.22         1000       
   Water     1.42            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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