ChemSpider 2D Image | 11-(4-Isopropoxyphenyl)-3,3-dimethyl-10-(trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C26H27F3N2O3

11-(4-Isopropoxyphenyl)-3,3-dimethyl-10-(trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC26H27F3N2O3
  • Average mass472.499 Da
  • Monoisotopic mass472.197388 Da
  • ChemSpider ID2383760

More details:

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

11-(4-Isopropoxyphényl)-3,3-diméthyl-10-(2,2,2-trifluoroacétyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
11-(4-Isopropoxyphenyl)-3,3-dimethyl-10-(trifluoracetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(4-Isopropoxyphenyl)-3,3-dimethyl-10-(trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3,3-dimethyl-11-[4-(1-methylethoxy)phenyl]-10-(2,2,2-trifluoroacetyl)- [ACD/Index Name]
(6S)-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
3,3-dimethyl-11-[4-(methylethoxy)phenyl]-10-(2,2,2-trifluoroacetyl)-2,3,4-trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
3,3-dimethyl-11-[4-(propan-2-yloxy)phenyl]-10-(trifluoroacetyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
352703-31-2 [RN]
9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
9,9-DIMETHYL-6-(4-PROPAN-2-YLOXYPHENYL)-5-(2,2,2-TRIFLUOROACETYL)-6,8,10,11-TETRAHYDROBENZO[C][1,5]BENZODIAZEPIN-7-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12384331 [DBID]
BAS 01355614 [DBID]
ChemDiv1_003667 [DBID]
EU-0005033 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 586.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.7±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8415.43
    ACD/KOC (pH 5.5): 22446.77
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8415.83
    ACD/KOC (pH 7.4): 22447.83
    Polar Surface Area: 59 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 363.3±5.0 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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.02281
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055971 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0666
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0122
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  4.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0601 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+005
      Log Koc:  5.335 

 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 = 3.513 (BCF = 3257)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+011  hours   (1.306E+010 days)
    Half-Life from Model Lake :  3.42E+012  hours   (1.425E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       4.32e-006       1.29         1000       
   Water     2.03            4.32e+003    1000       
   Soil      71.6            8.64e+003    1000       
   Sediment  26.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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