ChemSpider 2D Image | 3,8-Dichloro-11H-dibenzo[c,f][1,2]diazepine | C13H8Cl2N2

3,8-Dichloro-11H-dibenzo[c,f][1,2]diazepine

  • Molecular FormulaC13H8Cl2N2
  • Average mass263.122 Da
  • Monoisotopic mass262.006439 Da
  • ChemSpider ID236511

More details:

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

11H-Dibenzo[c,f][1,2]diazepine, 3,8-dichloro- [ACD/Index Name]
3,8-Dichlor-11H-dibenzo[c,f][1,2]diazepin [German] [ACD/IUPAC Name]
3,8-Dichloro-11H-dibenzo[c,f][1,2]diazepine [ACD/IUPAC Name]
3,8-Dichloro-11H-dibenzo[c,f][1,2]diazépine [French] [ACD/IUPAC Name]
1084-98-6 [RN]
11H-DIBENZO[C,F][1,2]DIAZEPINE,3,8-DICHLORO-
3, 8-Dichloro-11H-dibenzo[c,f][1,2]diazepine
3,8-bis(chloranyl)-11H-benzo[c][1,2]benzodiazepine
3,8-dichloro-11H-benzo[c][1,2]benzodiazepine

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

NSC109541 [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: 413.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 203.8±28.7 °C
Index of Refraction: 1.685
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6900.69
ACD/KOC (pH 5.5): 19474.70
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6900.69
ACD/KOC (pH 7.4): 19474.70
Polar Surface Area: 25 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 184.4±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-006  (Modified Grain method)
    Subcooled liquid VP: 8.13E-005 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):  0.06317
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15271 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 :   2.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -2.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1413
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8627  (months      )
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2095
 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):  0.0108 Pa (8.13E-005 mm Hg)
  Log Koa (Koawin est  ): 8.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000277 
       Octanol/air (Koa) model:  0.000205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0099 
       Mackay model           :  0.0217 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0073 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5618
      Log Koc:  3.750 

 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 = 3.870 (BCF = 7406)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.64  hours   (1.652 days)
    Half-Life from Model Lake :      568.5  hours   (23.69 days)

 Removal In Wastewater Treatment:
    Total removal:              91.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.04  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0392          2.86         1000       
   Water     3.22            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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