ChemSpider 2D Image | 11-Chloro-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione | C20H17ClN2O3

11-Chloro-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID21239638

More details:

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

11-Chlor-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepin-4,7(6H)-dion [German] [ACD/IUPAC Name]
11-Chloro-2,8-dimethyl-12b-phenyl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione [ACD/IUPAC Name]
11-Chloro-2,8-diméthyl-12b-phényl-8,12b-dihydro-4H-[1,3]oxazino[3,2-d][1,4]benzodiazépine-4,7(6H)-dione [French] [ACD/IUPAC Name]
4H-[1,3]Oxazino[3,2-d][1,4]benzodiazepine-4,7(6H)-dione, 11-chloro-8,12b-dihydro-2,8-dimethyl-12b-phenyl- [ACD/Index Name]
248-346-3 [EINECS]
27223-35-4 [RN]
ketazolam [Wiki]
UNII-92A214MD7Y

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.52
ACD/KOC (pH 5.5): 576.67
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.52
ACD/KOC (pH 7.4): 576.67
Polar Surface Area: 50 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 260.3±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.97E-009 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):  34.71
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4066
   Biowin2 (Non-Linear Model)     :   0.0984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8703  (months      )
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1914
 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):  2.63E-007 Pa (1.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  0.0582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7500 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1572
      Log Koc:  3.197 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+007  hours   (1.437E+006 days)
    Half-Life from Model Lake : 3.763E+008  hours   (1.568E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.045           2.32         1000       
   Water     18              1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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