ChemSpider 2D Image | fletazepam | C17H13ClF4N2

fletazepam

  • Molecular FormulaC17H13ClF4N2
  • Average mass356.745 Da
  • Monoisotopic mass356.070343 Da
  • ChemSpider ID33806

More details:

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

1H-1,4-Benzodiazepine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1-(2,2,2-trifluoroethyl)- [ACD/Index Name]
252-056-2 [EINECS]
34482-99-0 [RN]
7-Chlor-5-(2-fluorphenyl)-1-(2,2,2-trifluorethyl)-2,3-dihydro-1H-1,4-benzodiazepin [German] [ACD/IUPAC Name]
7-chloro-2,3-dihydro-1-(2,2,2-trifluoroethyl)-5-(o-fluorophenyl)-1h-1,4-benzodiazepine
7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophényl)-1-(2,2,2-trifluoroéthyl)-2,3-dihydro-1H-1,4-benzodiazépine [French] [ACD/IUPAC Name]
7-Chloro-5-(o-fluorophenyl)-2,3-dihydro-1-(2,2,2-trifluoroethyl)-1H-1,4-benzodiazepine
fletazepam [BAN] [INN] [USAN]
fletazepam [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3493 [DBID]
3AH8OSQ79O [DBID]
Sch 15698 [DBID]
UNII:3AH8OSQ79O [DBID]
UNII-3AH8OSQ79O [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1399.98
ACD/KOC (pH 5.5): 6175.64
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1432.95
ACD/KOC (pH 7.4): 6321.08
Polar Surface Area: 16 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 262.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    Subcooled liquid VP: 2.98E-005 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):  0.3133
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -4.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1404
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6187  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5231
 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):  0.00397 Pa (2.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000755 
       Octanol/air (Koa) model:  0.000286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  0.0224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7130 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.291E+005
      Log Koc:  5.633 

 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 = 3.137 (BCF = 1370)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      554.9  hours   (23.12 days)
    Half-Life from Model Lake :       6211  hours   (258.8 days)

 Removal In Wastewater Treatment:
    Total removal:              77.07  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.37  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0314          3.85         1000       
   Water     4.44            4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  20.6            3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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