ChemSpider 2D Image | Proflazepam | C18H16ClFN2O3

Proflazepam

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID2312495

More details:






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

2H-1,4-Benzodiazepin-2-one, 7-chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-1,3-dihydro- [ACD/Index Name]
3538
52829-30-8 [RN]
545MN0F125
7-Chlor-1-(2,3-dihydroxypropyl)-5-(2-fluorphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-1-(2,3-dihydroxypropyl)-5-(2-fluorophényl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
7-Chloro-1-(2,3-dihydroxypropyl)-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Proflazepam [INN] [Wiki]
UNII:545MN0F125

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.7±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 183.19
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.18
ACD/KOC (pH 7.4): 183.22
Polar Surface Area: 73 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 256.3±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) =  0.73
    Log Kow (Exper. database match) =  1.51
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-014  (Modified Grain method)
    Subcooled liquid VP: 6.16E-012 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):  266.1
       log Kow used: 1.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (exp database)
  Log Kaw used:  -12.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1100
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0496  (months      )
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2307
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7704
 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):  8.21E-010 Pa (6.16E-012 mm Hg)
  Log Koa (Koawin est  ): 13.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+003 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2633 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.708 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    :  180.7
      Log Koc:  2.257 

 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 = -0.187 (BCF = 0.6497)
       log Kow used: 1.51 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+011  hours   (4.647E+009 days)
    Half-Life from Model Lake : 1.217E+012  hours   (5.069E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0184          9.42         1000       
   Water     34.7            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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