ChemSpider 2D Image | Adinazolam | C19H18ClN5

Adinazolam

  • Molecular FormulaC19H18ClN5
  • Average mass351.833 Da
  • Monoisotopic mass351.125061 Da
  • ChemSpider ID34519

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1-(8-Chlor-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
1-(8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(8-Chloro-6-phényl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépin-1-yl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
37115-32-5 [RN]
4996
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanamine, 8-chloro-N,N-dimethyl-6-phenyl- [ACD/Index Name]
8-chloro-1-[(dimethylamino)methyl]-6-phenyl-4h-s-triazolo[4,3-a][1,4]benzodiazepine
8-Chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanamine
adinazolam [Spanish] [INN]
adinazolam [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D02770 [DBID]
U 41123 [DBID]
U-41123 [DBID]
  • Miscellaneous
    • Safety:

      N05BA07 Wikidata Q4682904
    • Chemical Class:

      A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. ChEBI CHEBI:251412
  • Gas Chromatography
    • Retention Index (Kovats):

      3060 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 37115325; Active phase: OV-1; Data type: Kovats RI; Authors: Schutz, H., Modern screening strategies in analytical toxicology with special regard to new benzodiazepines, Z. Rechtsmed., 100, 1988, 19-37.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.5±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 101.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.46
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 19.83
ACD/KOC (pH 7.4): 261.13
Polar Surface Area: 46 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 267.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  2.229
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -12.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3205
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9823  (months      )
   Biowin4 (Primary Survey Model) :   2.8917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4581
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3601
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7044 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.024E+006
      Log Koc:  6.701 

 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 = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+011  hours   (9.454E+009 days)
    Half-Life from Model Lake : 2.475E+012  hours   (1.031E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.11e-007       3.03         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

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