ChemSpider 2D Image | Ro4491533 | C24H20F3N3O

Ro4491533

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID9333726

More details:

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

2H-1,5-Benzodiazepin-2-one, 4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-dihydro-7-methyl-8-(trifluoromethyl)- [ACD/Index Name]
4-[3-(2,6-Dimethyl-4-pyridinyl)phenyl]-1,3-dihydro-7-methyl-8-(trifluoromethyl)-2H-1,5-benzodiazepin-2-one
4-[3-(2,6-Dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluormethyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-on [German] [ACD/IUPAC Name]
4-[3-(2,6-Dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one [ACD/IUPAC Name]
4-[3-(2,6-Diméthyl-4-pyridinyl)phényl]-7-méthyl-8-(trifluorométhyl)-1,3-dihydro-2H-1,5-benzodiazépin-2-one [French] [ACD/IUPAC Name]
579482-31-8 [RN]
Ro4491533 [Wiki]
Ro-4491533
4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
Ro 4491533
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 553.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.5±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 112.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 385.12
ACD/KOC (pH 5.5): 1546.67
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1893.30
ACD/KOC (pH 7.4): 7603.66
Polar Surface Area: 54 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 327.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-012  (Modified Grain method)
    Subcooled liquid VP: 6.42E-010 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):  0.01261
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1900
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1955
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9750
 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):  8.56E-008 Pa (6.42E-010 mm Hg)
  Log Koa (Koawin est  ): 16.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35 
       Octanol/air (Koa) model:  2.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1130 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.329E+007
      Log Koc:  7.367 

 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 = 3.017 (BCF = 1041)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.777E+010  hours   (2.824E+009 days)
    Half-Life from Model Lake : 7.393E+011  hours   (3.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       5.99e-005       19.6         1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr

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