ChemSpider 2D Image | 2-Chloro-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine | C15H10Cl2N4S

2-Chloro-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine

  • Molecular FormulaC15H10Cl2N4S
  • Average mass349.238 Da
  • Monoisotopic mass348.000336 Da
  • ChemSpider ID2304724

More details:






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

2-Chlor-4-(2-chlorphenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin [German] [ACD/IUPAC Name]
2-Chloro-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine [ACD/IUPAC Name]
2-Chloro-4-(2-chlorophényl)-9-méthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépine [French] [ACD/IUPAC Name]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 2-chloro-4-(2-chlorophenyl)-9-methyl- [ACD/Index Name]
2-Chloro-4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
54123-06-7 [RN]
6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-chloro-4-(2-chlorophenyl)-9-methyl-
8-Chloro-6-(o-chlorophenyl)-1-methyl-4H-s-triazolo(3,4c)thieno(2,3e)-1,4-diazepine

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

BRN 1088579 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 549.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.4±32.9 °C
Index of Refraction: 1.783
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: 2.39
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.71
ACD/KOC (pH 5.5): 784.74
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.78
ACD/KOC (pH 7.4): 785.37
Polar Surface Area: 71 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 217.2±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.01577
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2706
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9371  (months      )
   Biowin4 (Primary Survey Model) :   2.9432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2906
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8247
 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):  9E-005 Pa (6.75E-007 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8155 E-12 cm3/molecule-sec
      Half-Life =     3.799 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.616E+006
      Log Koc:  6.209 

 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 = 3.342 (BCF = 2197)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.913E+008  hours   (1.631E+007 days)
    Half-Life from Model Lake : 4.269E+009  hours   (1.779E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       2.62e-005       91.2         1000       
   Water     5.12            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  26.6            1.3e+004     0          
     Persistence Time: 3.85e+003 hr




                    

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