ChemSpider 2D Image | 8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide | C19H15Cl2N5O

8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide

  • Molecular FormulaC19H15Cl2N5O
  • Average mass400.261 Da
  • Monoisotopic mass399.065369 Da
  • ChemSpider ID130897

More details:






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

4H-[1,2,4]Triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide, 8-chloro-6-(2-chlorophenyl)-N,N-dimethyl- [ACD/Index Name]
8-Chlor-6-(2-chlorphenyl)-N,N-dimethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-2-carboxamid [German] [ACD/IUPAC Name]
8-Chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide [ACD/IUPAC Name]
8-Chloro-6-(2-chlorophényl)-N,N-diméthyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazépine-2-carboxamide [French] [ACD/IUPAC Name]
8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide
4H-(1,2,4)Triazolo(1,5-a)(1,4)benzodiazepine-2-carboxamide, 8-chloro-6-(2-chlorophenyl)-N,N-dimethyl-
50330-59-1 [RN]
8-CHLORO-6-(2-CHLOROPHENYL)-N,N-DIMETHYL-4H-1,2,4-TRIAZOLO[1,5-A][1,4]BENZODIAZEPINE-2-CARBOXAMIDE
M-1

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

CCRIS 1930 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 580.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.70
ACD/KOC (pH 5.5): 680.81
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.70
ACD/KOC (pH 7.4): 680.82
Polar Surface Area: 63 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 274.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.72E-009 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):  0.9885
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4023
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   3.1450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3370
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3708
 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):  3.63E-007 Pa (2.72E-009 mm Hg)
  Log Koa (Koawin est  ): 18.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27 
       Octanol/air (Koa) model:  2.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9535 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.153E+006
      Log Koc:  6.062 

 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 = 1.445 (BCF = 27.89)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.01E+013  hours   (3.754E+012 days)
    Half-Life from Model Lake :  9.83E+014  hours   (4.096E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       3.45e-008       12.3         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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