ChemSpider 2D Image | 1-(2-Hydroxy-4-methylphenyl)-2-(7-phenyl-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl)ethanone | C20H22N2O2

1-(2-Hydroxy-4-methylphenyl)-2-(7-phenyl-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl)ethanone

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID2395848

More details:






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

1-(2-Hydroxy-4-methylphenyl)-2-(7-phenyl-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-4-methylphenyl)-2-(7-phenyl-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl)ethanone [ACD/IUPAC Name]
1-(2-Hydroxy-4-méthylphényl)-2-(7-phényl-2,3,6,7-tétrahydro-1H-1,4-diazépin-5-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-hydroxy-4-methylphenyl)-2-(2,3,6,7-tetrahydro-7-phenyl-1H-1,4-diazepin-5-yl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 94.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 10.99
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 78.86
ACD/KOC (pH 7.4): 345.74
Polar Surface Area: 62 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 272.1±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.6458
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.85 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 :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0533
   Biowin2 (Non-Linear Model)     :   0.9147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1743
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5158
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5133 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+005
      Log Koc:  5.312 

 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 = 2.722 (BCF = 527.4)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.973E+008  hours   (2.489E+007 days)
    Half-Life from Model Lake : 6.516E+009  hours   (2.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.000667        1.4          1000       
   Water     5.27            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  36.3            8.1e+003     0          
     Persistence Time: 2.78e+003 hr




                    

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