ChemSpider 2D Image | Cyclopropylmethyl (12aS)-8-chloro-9-oxo-12,12a-dihydro-9H,11H-azeto[2,1-c]imidazo[1,5-a][1,4]benzodiazepine-1-carboxylate | C18H16ClN3O3

Cyclopropylmethyl (12aS)-8-chloro-9-oxo-12,12a-dihydro-9H,11H-azeto[2,1-c]imidazo[1,5-a][1,4]benzodiazepine-1-carboxylate

  • Molecular FormulaC18H16ClN3O3
  • Average mass357.791 Da
  • Monoisotopic mass357.088013 Da
  • ChemSpider ID128963
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(12aS)-8-Chloro-9-oxo-12,12a-dihydro-9H,11H-azéto[2,1-c]imidazo[1,5-a][1,4]benzodiazépine-1-carboxylate de cyclopropylméthyle [French] [ACD/IUPAC Name]
9H,11H-Azeto(2,1-c)imidazo(1,5-a)(1,4)benzodiazepine-1-carboxylic acid, 8-chloro-12,12a-dihydro-9-oxo-, cyclopropylmethyl ester, (S)-
9H,11H-Azeto[2,1-c]imidazo[1,5-a][1,4]benzodiazepine-1-carboxylic acid, 8-chloro-12,12a-dihydro-9-oxo-, cyclopropylmethyl ester, (12aS)- [ACD/Index Name]
Cyclopropylmethyl (12aS)-8-chloro-9-oxo-12,12a-dihydro-9H,11H-azeto[2,1-c]imidazo[1,5-a][1,4]benzodiazepine-1-carboxylate [ACD/IUPAC Name]
Cyclopropylmethyl-(12aS)-8-chlor-9-oxo-12,12a-dihydro-9H,11H-azeto[2,1-c]imidazo[1,5-a][1,4]benzodiazepin-1-carboxylat [German] [ACD/IUPAC Name]
90450-01-4 [RN]
Ro 17-1812

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

Density: 1.7±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.787
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.44
ACD/KOC (pH 5.5): 429.23
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.44
ACD/KOC (pH 7.4): 429.23
Polar Surface Area: 64 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 216.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-009 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):  32.12
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.9451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2769
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2721
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3086 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.564960 E-17 cm3/molecule-sec
      Half-Life =     0.732 Days (at 7E11 mol/cm3)
      Half-Life =     17.575 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3405
      Log Koc:  3.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.118E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.037  years  
  Kb Half-Life at pH 7:      10.370  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.318 (BCF = 20.79)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.187E+010  hours   (2.578E+009 days)
    Half-Life from Model Lake : 6.749E+011  hours   (2.812E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       4.27e-005       2.65         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr


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