ChemSpider 2D Image | Ro 07-2750 | C17H14ClFN2O2

Ro 07-2750

  • Molecular FormulaC17H14ClFN2O2
  • Average mass332.757 Da
  • Monoisotopic mass332.072784 Da
  • ChemSpider ID28235

More details:






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

200-659-6 [EINECS]
20971-53-3 [RN]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-hydroxyethyl)- [ACD/Index Name]
7-Chlor-5-(2-fluorphenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophényl)-1-(2-hydroxyéthyl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
MFCD00869360
Ro 07-2750
Ro-07-2750
19011-77-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2Z6WHH283E [DBID]
UNII:2Z6WHH283E [DBID]
UNII-2Z6WHH283E [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2787 (estimated with error: 89) NIST Spectra mainlib_247873, replib_246962
      2715 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 250 C; CAS no: 20971533; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Schuetz, H.; Westenberger, V., Gas chromatographic data of 31 benzodiazepines and metabolites, J. Chromatogr., 169, 1979, 409-411., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 250 C; CAS no: 20971533; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
      2730 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 280 C; CAS no: 20971533; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Schuetz, H.; Westenberger, V., Gas chromatographic data of 31 benzodiazepines and metabolites, J. Chromatogr., 169, 1979, 409-411., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 280 C; CAS no: 20971533; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Schutz, H., Benzodiazepines, Springer-Verlag, New York, 1982, 438.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2688 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 20971533; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.8±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.17
ACD/KOC (pH 5.5): 462.97
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.18
ACD/KOC (pH 7.4): 463.05
Polar Surface Area: 53 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 243.0±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  534.5
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9560  (months      )
   Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2096
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7373
 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):  6.33E-008 Pa (4.75E-010 mm Hg)
  Log Koa (Koawin est  ): 12.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.4 
       Octanol/air (Koa) model:  0.684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8507 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1999
      Log Koc:  3.301 

 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 = -0.297 (BCF = 0.5045)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+009  hours   (2.16E+008 days)
    Half-Life from Model Lake : 5.656E+010  hours   (2.357E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00496         15.2         1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr




                    

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