ChemSpider 2D Image | 2,2,2-Trifluoro-1-[1-hydroxy-11-(4-isopropoxyphenyl)-3,3-dimethyl-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanone | C26H27F3N2O3

2,2,2-Trifluoro-1-[1-hydroxy-11-(4-isopropoxyphenyl)-3,3-dimethyl-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanone

  • Molecular FormulaC26H27F3N2O3
  • Average mass472.499 Da
  • Monoisotopic mass472.197388 Da
  • ChemSpider ID21331933

More details:

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

2,2,2-Trifluor-1-[1-hydroxy-11-(4-isopropoxyphenyl)-3,3-dimethyl-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[1-hydroxy-11-(4-isopropoxyphenyl)-3,3-dimethyl-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[1-hydroxy-11-(4-isopropoxyphényl)-3,3-diméthyl-2,3,4,11-tétrahydro-10H-dibenzo[b,e][1,4]diazépin-10-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trifluoro-1-[2,3,4,11-tetrahydro-1-hydroxy-3,3-dimethyl-11-[4-(1-methylethoxy)phenyl]-10H-dibenzo[b,e][1,4]diazepin-10-yl]- [ACD/Index Name]
2,2,2-trifluoro-1-(1-hydroxy-11-(4-isopropoxyphenyl)-3,3-dimethyl-3,4-dihydro-2H-dibenzo[b,e][1,4]diazepin-10(11H)-yl)ethanone
2,2,2-trifluoro-1-{1-hydroxy-3,3-dimethyl-11-[4-(propan-2-yloxy)phenyl]-2,3,4,11-tetrahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}ethanone

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 303.2±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 122.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.22
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 18844.17
    ACD/KOC (pH 5.5): 39840.18
    ACD/LogD (pH 7.4): 5.93
    ACD/BCF (pH 7.4): 18744.21
    ACD/KOC (pH 7.4): 39628.85
    Polar Surface Area: 62 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 369.2±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-012 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):  0.003101
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -10.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3190
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0444
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2098
 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):  4.44E-010 Pa (3.33E-012 mm Hg)
  Log Koa (Koawin est  ): 16.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+003 
       Octanol/air (Koa) model:  2.3E+004 
   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 = 172.6571 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  7.592E+004
      Log Koc:  4.880 

 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 = 4.294 (BCF = 1.969e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+009  hours   (6.571E+007 days)
    Half-Life from Model Lake :  1.72E+010  hours   (7.168E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.00122         0.257        1000       
   Water     1.05            4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 9.93e+003 hr

    Click to predict properties on the Chemicalize site


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