ChemSpider 2D Image | (5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol | C16H20ClN3S

(5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol

  • Molecular FormulaC16H20ClN3S
  • Average mass321.868 Da
  • Monoisotopic mass321.106659 Da
  • ChemSpider ID2271908

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-9-Chlor-5-methyl-6-(3-methyl-2-buten-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-thion [German] [ACD/IUPAC Name]
(5S)-9-Chloro-5-methyl-6-(3-methyl-2-buten-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione [ACD/IUPAC Name]
(5S)-9-Chloro-5-méthyl-6-(3-méthyl-2-butén-1-yl)-4,5,6,7-tétrahydroimidazo[4,5,1-jk][1,4]benzodiazépine-2(1H)-thione [French] [ACD/IUPAC Name]
(5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol
126347-69-1 [RN]
Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5S)- [ACD/Index Name]
imidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5S)-
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-4(13),5,7-triene-2-thione
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4FOI87E52P [DBID]
R-82913 [DBID]
AIDS000544 [DBID]
AIDS-000544 [DBID]
NSC 637653 [DBID]
NSC637653 [DBID]
R 82913 [DBID]
UNII:4FOI87E52P [DBID]
UNII-4FOI87E52P [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.7±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 92.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 174.64
ACD/KOC (pH 5.5): 943.46
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 676.40
ACD/KOC (pH 7.4): 3654.08
Polar Surface Area: 51 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 246.2±5.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-009  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  229.1
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.0499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0057  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4552
 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):  5.23E-005 Pa (3.92E-007 mm Hg)
  Log Koa (Koawin est  ): 10.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0574 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.9415 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.391 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.253330 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.291 Min
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7810
      Log Koc:  3.893 

 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 = 1.652 (BCF = 44.86)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.143E+005  hours   (2.559E+004 days)
    Half-Life from Model Lake : 6.701E+006  hours   (2.792E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00799         0.339        1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.413           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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