ChemSpider 2D Image | Flutoprazepam | C19H16ClFN2O

Flutoprazepam

  • Molecular FormulaC19H16ClFN2O
  • Average mass342.794 Da
  • Monoisotopic mass342.093506 Da
  • ChemSpider ID3283

More details:

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

25967-29-7 [RN]
2H-1,4-Benzodiazepin-2-one, 7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydro- [ACD/Index Name]
7-Chlor-1-(cyclopropylmethyl)-5-(2-fluorphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-1-(cyclopropylméthyl)-5-(2-fluorophényl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
Flutoprazepam [INN] [JAN] [Wiki]
Flutoprazepamum [Latin]
Restas [Trade name]
2H-1,4-BENZODIAZEPIN-2-ONE, 7-CHLORO-1-(CYCLOPROPYLMETHYL)-5-(o-FLUOROPHENYL)-1,
2H-1,4-Benzodiazepin-2-one, 7-chloro-1-(cyclopropylmethyl)-5-(o-fluorophenyl)-1,3-dihydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2GHY1101MM [DBID]
5037 [DBID]
ID 1937 [DBID]
BRN 0898682 [DBID]
D01279 [DBID]
ID-1937 [DBID]
KB 509 [DBID]
KB-509 [DBID]
UNII:2GHY1101MM [DBID]
UNII-2GHY1101MM [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: 539.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 279.9±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 254.20
ACD/KOC (pH 5.5): 1833.16
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 254.27
ACD/KOC (pH 7.4): 1833.64
Polar Surface Area: 33 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 249.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  5.455
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -6.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1979
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7739  (months      )
   Biowin4 (Primary Survey Model) :   3.4067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0967
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.00583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8186 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.246E+005
      Log Koc:  5.095 

 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 = 2.094 (BCF = 124.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.469E+005  hours   (1.029E+004 days)
    Half-Life from Model Lake : 2.694E+006  hours   (1.122E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0948          20           1000       
   Water     10              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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