ChemSpider 2D Image | 8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | C13H9ClN2O

8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

  • Molecular FormulaC13H9ClN2O
  • Average mass244.676 Da
  • Monoisotopic mass244.040344 Da
  • ChemSpider ID2886733

More details:






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

11H-Dibenzo[b,e][1,4]diazepin-11-one, 8-chloro-5,10-dihydro- [ACD/Index Name]
8-Chlor-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-on [German] [ACD/IUPAC Name]
8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one [ACD/IUPAC Name]
8-Chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazépin-11-one [French] [ACD/IUPAC Name]
MFCD01863368 [MDL number]
T C676 BM IMVJ FG [WLN]
[50892-62-1]
3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
6-CHLORO-2,9-DIAZATRICYCLO[9.4.0.0,?]PENTADECA-1(15),3(8),4,6,11,13-HEXAEN-10-ONE
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 334.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 156.0±27.6 °C
Index of Refraction: 1.629
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 374.99
ACD/KOC (pH 5.5): 2421.54
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 374.98
ACD/KOC (pH 7.4): 2421.42
Polar Surface Area: 41 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 184.3±3.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.27  (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):  340.2
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1137.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4961
   Biowin2 (Non-Linear Model)     :   0.1774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0057
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6266
 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  ): 12.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8254 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  363.8
      Log Koc:  2.561 

 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 = 0.987 (BCF = 9.715)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+008  hours   (1.451E+007 days)
    Half-Life from Model Lake : 3.799E+009  hours   (1.583E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       4.61e-005       2.45         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement