ChemSpider 2D Image | Flubromazepam | C15H10BrFN2O

Flubromazepam

  • Molecular FormulaC15H10BrFN2O
  • Average mass333.155 Da
  • Monoisotopic mass331.996033 Da
  • ChemSpider ID10441497

More details:

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

2647-50-9 [RN]
2H-1,4-Benzodiazepin-2-one, 7-bromo-5-(2-fluorophenyl)-1,3-dihydro- [ACD/Index Name]
7-Brom-5-(2-fluorphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Bromo-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Bromo-5-(2-fluorophényl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
Flubromazepam [Wiki]
GKX573279U
MFCD22055975 [MDL number]
7-bromo-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benz
7-bromo-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepin-2-one
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 465.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 78.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.33
ACD/KOC (pH 5.5): 1008.55
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.40
ACD/KOC (pH 7.4): 1009.14
Polar Surface Area: 41 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 210.7±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) =  2.76
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  22.3
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.585E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1212
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8658  (months      )
   Biowin4 (Primary Survey Model) :   3.4324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1090
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5198
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.0512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8999 E-12 cm3/molecule-sec
      Half-Life =     1.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+004
      Log Koc:  4.165 

 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 = 1.595 (BCF = 39.32)
       log Kow used: 2.98 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+006  hours   (3.976E+005 days)
    Half-Life from Model Lake : 1.041E+008  hours   (4.337E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00365         32.5         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement