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ChemSpider 2D Image | 8-Chloro-11-(1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine | C17H17ClN4

8-Chloro-11-(1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID2718

More details:






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

10H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)- [ACD/Index Name]
8-Chlor-11-(1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepin [German] [ACD/IUPAC Name]
8-Chloro-11-(1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine [ACD/IUPAC Name]
8-Chloro-11-(1-pipérazinyl)-10H-dibenzo[b,e][1,4]diazépine [French] [ACD/IUPAC Name]
8-chloro-11-(piperazin-1-yl)-10h-dibenzo[b,e][1,4]diazepine
3-chloro-6-(1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine
3-chloro-6-piperazin-1-yl-5H-benzo[b][1,4]benzodiazepine
3-chloro-6-piperazin-1-yl-5H-benzo[c][1,5]benzodiazepine
5H-Dibenzo(b,e)(1,4)diazepine, 8-chloro-11-(1-piperazinyl)-
6104-71-8 [RN]
More...

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

AIDS085400 [DBID]
AIDS-085400 [DBID]
NCGC00024936-01 [DBID]
Tocris-1007 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.709
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 226.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  27.81
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5896
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1288  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1134
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8936
 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):  8.31E-005 Pa (6.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.0815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.6749 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.350 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.275830 E-17 cm3/molecule-sec
      Half-Life =     0.898 Days (at 7E11 mol/cm3)
      Half-Life =     21.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.926E+005
      Log Koc:  5.285 

 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 = 1.617 (BCF = 41.41)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+007  hours   (5.715E+005 days)
    Half-Life from Model Lake : 1.496E+008  hours   (6.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00101         0.595        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.281           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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