ChemSpider 2D Image | 2,6-Di-tert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol | C22H32N2O

2,6-Di-tert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol

  • Molecular FormulaC22H32N2O
  • Average mass340.502 Da
  • Monoisotopic mass340.251465 Da
  • ChemSpider ID619085

More details:

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

2,6-Bis(2-methyl-2-propanyl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol [German] [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-4-(6,7,8,9-tétrahydro-5H-imidazo[1,2-a]azépin-3-yl)phénol [French] [ACD/IUPAC Name]
2,6-Di-tert-butyl-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)phenol
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)- [ACD/Index Name]

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

A2944/0124007 [DBID]
ZINC00099965 [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: 485.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 247.1±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 459.16
ACD/KOC (pH 5.5): 1040.05
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 10377.07
ACD/KOC (pH 7.4): 23505.40
Polar Surface Area: 38 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 319.4±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.0447
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.866E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3881
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.0207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1172
 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):  8.11E-007 Pa (6.08E-009 mm Hg)
  Log Koa (Koawin est  ): 13.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7 
       Octanol/air (Koa) model:  7.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1936 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.601E+005
      Log Koc:  5.820 

 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 = 4.061 (BCF = 1.15e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+005  hours   (9263 days)
    Half-Life from Model Lake : 2.425E+006  hours   (1.011E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.024           2.7          1000       
   Water     1.66            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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