ChemSpider 2D Image | MFCD00871458 | C18H13ClFN3O

MFCD00871458

  • Molecular FormulaC18H13ClFN3O
  • Average mass341.767 Da
  • Monoisotopic mass341.073120 Da
  • ChemSpider ID97043

More details:






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

[8-Chlor-6-(2-fluorphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol [German] [ACD/IUPAC Name]
[8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol [ACD/IUPAC Name]
[8-Chloro-6-(2-fluorophényl)-4H-imidazo[1,5-a][1,4]benzodiazépin-1-yl]méthanol [French] [ACD/IUPAC Name]
1'-hydroxymidazolam
1-hydroxymidazolam
200-659-6 [EINECS]
4H-Imidazo(1,5-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-(2-fluorophenyl)-
4H-Imidazo[1,5-a][1,4]benzodiazepine-1-methanol, 8-chloro-6-(2-fluorophenyl)- [ACD/Index Name]
59468-90-5 [RN]
8-Chloro-6-(2-fluorophenyl)-1-hydroxymethyl-4H-imidazo[1,5a][1,4]benzodiazepine
More...

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

E5142BN92Z [DBID]
UC430_SIGMA [DBID]
UNII:E5142BN92Z [DBID]
UNII-E5142BN92Z [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.7±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.52
ACD/KOC (pH 5.5): 596.98
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.78
ACD/KOC (pH 7.4): 611.08
Polar Surface Area: 50 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 238.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-011 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):  1.921
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.972E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2488
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9903  (months      )
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2115
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 16.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  4.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4159 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 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    :  2.253E+004
      Log Koc:  4.353 

 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 = 0.857 (BCF = 7.2)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+012  hours   (4.421E+010 days)
    Half-Life from Model Lake : 1.158E+013  hours   (4.823E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.000129        2.17         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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