ChemSpider 2D Image | 6-(2-Chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | C17H12ClIN4

6-(2-Chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

  • Molecular FormulaC17H12ClIN4
  • Average mass434.661 Da
  • Monoisotopic mass433.979523 Da
  • ChemSpider ID14594858

More details:

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

4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 6-(2-chlorophenyl)-8-iodo-1-methyl- [ACD/Index Name]
6-(2-Chlorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine [ACD/IUPAC Name]
6-(2-Chlorophényl)-8-iodo-1-méthyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépine [French] [ACD/IUPAC Name]
6-(2-Chlorphenyl)-8-iod-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin [German] [ACD/IUPAC Name]
6-(2-Chloro-phenyl)-8-iodo-1-methyl-4H-2,3,5,10b-tetraaza-benzo[e]azulene

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

Density: 1.8±0.1 g/cm3
Boiling Point: 561.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.768
Molar Refractivity: 100.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.52
ACD/KOC (pH 5.5): 1241.26
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.77
ACD/KOC (pH 7.4): 1243.36
Polar Surface Area: 43 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 243.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-010  (Modified Grain method)
    Subcooled liquid VP: 4.7E-008 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):  0.02165
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054666 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3458
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9122  (months      )
   Biowin4 (Primary Survey Model) :   2.8597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9156
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6133
 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):  6.27E-006 Pa (4.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  80.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8389 E-12 cm3/molecule-sec
      Half-Life =     2.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.556E+006
      Log Koc:  6.551 

 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 = 2.748 (BCF = 559.9)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.401E+008  hours   (2.25E+007 days)
    Half-Life from Model Lake : 5.892E+009  hours   (2.455E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000269        53           1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement