ChemSpider 2D Image | 4-(2-((2-(Dimethylamino)ethyl)-(3-pyridinylmethyl)amino)-4-thiazolyl)-2,6-bis(1,1-dimethylethyl)phenol | C27H38N4OS

4-(2-((2-(Dimethylamino)ethyl)-(3-pyridinylmethyl)amino)-4-thiazolyl)-2,6-bis(1,1-dimethylethyl)phenol

  • Molecular FormulaC27H38N4OS
  • Average mass466.682 Da
  • Monoisotopic mass466.276642 Da
  • ChemSpider ID2291420

More details:

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

4-(2-((2-(Dimethylamino)ethyl)-(3-pyridinylmethyl)amino)-4-thiazolyl)-2,6-bis(1,1-dimethylethyl)phenol
4-(2-{[2-(Dimethylamino)ethyl](3-pyridinylmethyl)amino}-1,3-thiazol-4-yl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(2-{[2-(Dimethylamino)ethyl](3-pyridinylmethyl)amino}-1,3-thiazol-4-yl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(2-{[2-(Diméthylamino)éthyl](3-pyridinylméthyl)amino}-1,3-thiazol-4-yl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-((2-(dimethylamino)ethyl)-(3-pyridinylmethyl)amino)-4-thiazolyl)-2,6-bis(1,1-dimethylethyl)-
Phenol, 4-[2-[[2-(dimethylamino)ethyl](3-pyridinylmethyl)amino]-4-thiazolyl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
136468-89-8 [RN]
4-(2-((2-(Dimethylamino)ethyl)-(3-pyridinylmethyl)amino)-4-thiazolyl)- 2,6-bis(1,1-dimethylethyl)phe
4-(2-((2-(DIMETHYLAMINO)ETHYL)-(PYRIDIN-3-YLMETHYL)AMINO)-THIAZOL-4-YL)- 2,6-BIS(TERT-BUTYL)PHENOL
N(2-Dimethylaminoethyl)-N-(3-pyridinylmethyl(4-(3,5-di(tert-butyl)-4-hydroxyphenyl)thiazol-2-yl))amine

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

SR 27388 [DBID]
SR-27388 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 301.2±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 14.01
ACD/KOC (pH 5.5): 33.48
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 576.59
ACD/KOC (pH 7.4): 1378.24
Polar Surface Area: 81 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 417.9±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 3.93E-011 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):  5.685
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -17.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2918
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0762  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3125  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5760
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5202
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 23.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  3.27E+010 
   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 = 115.9503 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 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    :  2.464E+007
      Log Koc:  7.392 

 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 = 3.539 (BCF = 3461)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.597E+015  hours   (2.332E+014 days)
    Half-Life from Model Lake : 6.105E+016  hours   (2.544E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       8.67e-009       2.21         1000       
   Water     1.1             4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  39.5            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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