ChemSpider 2D Image | MFCD00798466 | C16H14FN3O

MFCD00798466

  • Molecular FormulaC16H14FN3O
  • Average mass283.300 Da
  • Monoisotopic mass283.112091 Da
  • ChemSpider ID83325

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

200-835-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-amino-5-(2-fluorophenyl)-1,3-dihydro-1-methyl- [ACD/Index Name]
34084-50-9 [RN]
7-Amino-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Amino-5-(2-fluorophényl)-1-méthyl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Amino-5-(2-fluorphenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Aminoflunitrazepam
7-Amino-flunitrazepam
7-Aminoflunitrazepam solution
MFCD00798466
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7T03QW0G7C [DBID]
UNII:7T03QW0G7C [DBID]
UNII-7T03QW0G7C [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 78.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.45
ACD/KOC (pH 5.5): 145.54
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 148.77
Polar Surface Area: 59 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 216.2±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) =  0.78
    Log Kow (Exper. database match) =  1.30
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  1190
       log Kow used: 1.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (exp database)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2209
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   3.5495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8772
 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):  4.77E-005 Pa (3.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0628 
       Octanol/air (Koa) model:  0.059 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2505 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.855E+004
      Log Koc:  4.268 

 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 = 0.301 (BCF = 2)
       log Kow used: 1.30 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+008  hours   (2.023E+007 days)
    Half-Life from Model Lake : 5.296E+009  hours   (2.207E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.3e-005        2            1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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