ChemSpider 2D Image | (5r)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2-ol | C16H20ClN3O

(5r)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2-ol

  • Molecular FormulaC16H20ClN3O
  • Average mass305.802 Da
  • Monoisotopic mass305.129486 Da
  • ChemSpider ID412361
  • defined stereocentres - 1 of 1 defined stereocentres


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

(5R)-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)-on [German] [ACD/IUPAC Name]
(5R)-9-Chloro-5-methyl-6-(3-methyl-2-buten-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one [ACD/IUPAC Name]
(5R)-9-Chloro-5-méthyl-6-(3-méthyl-2-butén-1-yl)-4,5,6,7-tétrahydroimidazo[4,5,1-jk][1,4]benzodiazépin-2(1H)-one [French] [ACD/IUPAC Name]
(5r)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepin-2-ol
Imidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-one, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5R)- [ACD/Index Name]
imidazo[4,5,1-jk][1,4]benzodiazepin-2-ol, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)-, (5R)-
(R)-4-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulen-1(2H)-one
(R)-4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one
136722-73-1 [RN]
Imidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS059719 [DBID]
AIDS-059719 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 5.29
ACD/KOC (pH 5.5): 35.88
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 177.57
ACD/KOC (pH 7.4): 1205.18
Polar Surface Area: 36 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 238.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  45.31
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1005.6 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 :   3.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2853
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0954  (months      )
   Biowin4 (Primary Survey Model) :   3.0179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1603
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8873
 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):  0.000123 Pa (9.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.982 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.9676 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.421 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): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.177E+004
      Log Koc:  4.071 

 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 = 1.463 (BCF = 29.04)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+008  hours   (1.08E+007 days)
    Half-Life from Model Lake : 2.828E+009  hours   (1.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.55e-005       0.375        1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.192           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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