ChemSpider 2D Image | MFCD18429251 | C15H9ClF2N2O

MFCD18429251

  • Molecular FormulaC15H9ClF2N2O
  • Average mass306.695 Da
  • Monoisotopic mass306.037140 Da
  • ChemSpider ID10441869

More details:

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

2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2,6-difluorophenyl)-1,3-dihydro- [ACD/Index Name]
7-Chlor-5-(2,6-difluorphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2,6-difluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2,6-difluorophényl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
MFCD18429251
28910-86-3 [RN]
7-chloro-5-(2,6-difluorophenyl)-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one
7-Chloro-5-(2,6-difluoro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one
7-chloro-5-(2,6-difluorophenyl)-1H-benzo[e][1,4]diazepin-2(3H)-one
Ro-07-3953

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 448.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.3±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.50
    ACD/KOC (pH 5.5): 847.46
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.50
    ACD/KOC (pH 7.4): 847.45
    Polar Surface Area: 41 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 210.4±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) =  2.71
    Log Kow (Exper. database match) =  2.68
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-007 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):  57.7
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.539E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -8.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9907
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8267
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7199 E-12 cm3/molecule-sec
      Half-Life =     1.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.418E+004
      Log Koc:  4.384 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (expkow database)

 Volatilization from Water:
    Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.237E+006  hours   (1.765E+005 days)
    Half-Life from Model Lake : 4.622E+007  hours   (1.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00199         29.4         1000       
   Water     9.76            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.37e+003 hr

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