ChemSpider 2D Image | 3-Chloroiminodibenzyl | C14H12ClN

3-Chloroiminodibenzyl

  • Molecular FormulaC14H12ClN
  • Average mass229.705 Da
  • Monoisotopic mass229.065826 Da
  • ChemSpider ID105790

More details:






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

251-301-0 [EINECS]
32943-25-2 [RN]
3-Chlor-10,11-dihydro-5H-dibenzo[b,f]azepin [German] [ACD/IUPAC Name]
3-chloro-10,11-dihydro-5h-dibenz(b,f)azepine
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepine [ACD/IUPAC Name]
3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azépine [French] [ACD/IUPAC Name]
3-Chloroiminodibenzyl
5H-Dibenz[b,f]azepine, 3-chloro-10,11-dihydro- [ACD/Index Name]
MFCD01632171 [MDL number]
[32943-25-2]
More...

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

0514QW7D2I [DBID]
AI-020/13320003 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
EU-0075281 [DBID]
UNII:0514QW7D2I [DBID]
UNII-0514QW7D2I [DBID]
ZINC04104206 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.7±27.9 °C
Index of Refraction: 1.612
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1573.92
ACD/KOC (pH 5.5): 6760.79
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1573.92
ACD/KOC (pH 7.4): 6760.80
Polar Surface Area: 12 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 191.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  4.299
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.616 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 :   3.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3005
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 8.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  6.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7813 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 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): 0.00648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4642
      Log Koc:  3.667 

 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 = 2.773 (BCF = 592.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      278.8  hours   (11.62 days)
    Half-Life from Model Lake :       3169  hours   (132 days)

 Removal In Wastewater Treatment:
    Total removal:              56.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.00  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0725          1.8          1000       
   Water     15.1            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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