ChemSpider 2D Image | 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9-methanamine, 2-chloro-4-(2-chlorophenyl)- | C15H11Cl2N5S

6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9-methanamine, 2-chloro-4-(2-chlorophenyl)-

  • Molecular FormulaC15H11Cl2N5S
  • Average mass364.252 Da
  • Monoisotopic mass363.011230 Da
  • ChemSpider ID166137

More details:

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

1-[2-Chlor-4-(2-chlorphenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-yl]methanamin [German] [ACD/IUPAC Name]
1-[2-Chloro-4-(2-chlorophenyl)-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-yl]methanamine [ACD/IUPAC Name]
1-[2-Chloro-4-(2-chlorophényl)-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-9-yl]méthanamine [French] [ACD/IUPAC Name]
6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9-methanamine, 2-chloro-4-(2-chlorophenyl)-
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9-methanamine, 2-chloro-4-(2-chlorophenyl)- [ACD/Index Name]
54123-40-9 [RN]
624-06-6 [RN]
9-(Aminomethyl)-2-chloro-4-(o-chlorophenyl)-6H-thieno(3,2-f)-s-triazolo-(4,3-a)(1,4)diazepine
Ro 11 7800
Ro 11-7800

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

Density: 1.7±0.1 g/cm3
Boiling Point: 582.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±32.9 °C
Index of Refraction: 1.820
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.41
ACD/KOC (pH 7.4): 149.88
Polar Surface Area: 97 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 70.3±7.0 dyne/cm
Molar Volume: 214.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.4645
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3626
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0032  (months      )
   Biowin4 (Primary Survey Model) :   3.0334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3992
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2830
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 17.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  5.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3657 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.346E+006
      Log Koc:  6.370 

 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 = 1.935 (BCF = 86.1)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.885E+012  hours   (1.619E+011 days)
    Half-Life from Model Lake : 4.238E+013  hours   (1.766E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.57e-008       7.93         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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