ChemSpider 2D Image | 1-demethyl Phenazolam | C16H10BrClN4

1-demethyl Phenazolam

  • Molecular FormulaC16H10BrClN4
  • Average mass373.634 Da
  • Monoisotopic mass371.977722 Da
  • ChemSpider ID12264062

More details:

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

1-demethyl Phenazolam
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-6-(2-chlorophenyl)- [ACD/Index Name]
8-Brom-6-(2-chlorphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin [German] [ACD/IUPAC Name]
8-Bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine [ACD/IUPAC Name]
8-Bromo-6-(2-chlorophényl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazépine [French] [ACD/IUPAC Name]
919973-69-6 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 528.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±32.9 °C
Index of Refraction: 1.756
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.61
ACD/KOC (pH 5.5): 1094.01
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.68
ACD/KOC (pH 7.4): 1094.65
Polar Surface Area: 43 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 222.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.2619
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2769
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0309  (months      )
   Biowin4 (Primary Survey Model) :   2.9898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2164
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3370
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  7.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7599 E-12 cm3/molecule-sec
      Half-Life =     2.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+006
      Log Koc:  6.333 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.206E+008  hours   (1.336E+007 days)
    Half-Life from Model Lake : 3.497E+009  hours   (1.457E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       9.02e-005       53.9         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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