ChemSpider 2D Image | 2-Oxoquazepam | C17H11ClF4N2O

2-Oxoquazepam

  • Molecular FormulaC17H11ClF4N2O
  • Average mass370.729 Da
  • Monoisotopic mass370.049591 Da
  • ChemSpider ID84187

More details:






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

256-396-2 [EINECS]
2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2,2,2-trifluoroethyl)- [ACD/Index Name]
2-Oxoquazepam
49606-44-2 [RN]
7-Chlor-5-(2-fluorphenyl)-1-(2,2,2-trifluorethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Chloro-5-(2-fluorophényl)-1-(2,2,2-trifluoroéthyl)-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
(E)-7-CHLORO-5-(2-FLUOROPHENYL)-1-(2,2,2-TRIFLUOROETHYL)-1H-BENZO[E][1,4]DIAZEPIN-2(3H)-ONE
2-Chloro-2-phenylethanamine [ACD/IUPAC Name]
2-desthio-2-oxo selapam
More...

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

8T62S796K7 [DBID]
nchembio747-comp34 [DBID]
Sch 15725 [DBID]
UNII:8T62S796K7 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 488.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.23
ACD/KOC (pH 5.5): 2459.47
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.25
ACD/KOC (pH 7.4): 2459.56
Polar Surface Area: 33 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 259.8±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) =  3.25
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  6.261
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7316
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8961
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2516 E-12 cm3/molecule-sec
      Half-Life =     1.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.458E+005
      Log Koc:  5.164 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+004  hours   (1056 days)
    Half-Life from Model Lake : 2.765E+005  hours   (1.152E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0751          31.1         1000       
   Water     6.03            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.444           3.89e+004    0          
     Persistence Time: 5.91e+003 hr




                    

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