ChemSpider 2D Image | Flutemazepam | C16H12ClFN2O2

Flutemazepam

  • Molecular FormulaC16H12ClFN2O2
  • Average mass318.730 Da
  • Monoisotopic mass318.057129 Da
  • ChemSpider ID36859

More details:






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

257-892-1 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-1-methyl- [ACD/Index Name]
52391-89-6 [RN]
7-Chlor-5-(2-fluorphenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophényl)-3-hydroxy-1-méthyl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
Flutemazepam [INN] [Wiki]
2H-1,4-BENZODIAZEPIN-2-ONE, 1,3-DIHYDRO-7-CHLORO-5-(2-FLUOROPHENYL)-3-HYDROXY-1-
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-
5-25-02-00247 [Beilstein]
More...

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

SAS 646 [DBID]
BRN 0688457 [DBID]
nchembio747-comp23 [DBID]
Sas-646 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 550.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.11
ACD/KOC (pH 5.5): 319.21
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.11
ACD/KOC (pH 7.4): 319.20
Polar Surface Area: 53 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 226.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  281.6
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9870  (months      )
   Biowin4 (Primary Survey Model) :   3.5709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7094
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 8.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.00224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0693 E-12 cm3/molecule-sec
      Half-Life =     0.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  927.6
      Log Koc:  2.967 

 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 = 0.679 (BCF = 4.775)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.919E+004  hours   (3300 days)
    Half-Life from Model Lake :  8.64E+005  hours   (3.6E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.359           19.6         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  0.0989          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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