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Search term: CXMABIICIXUMKC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ro-21-8384 | C18H12Cl2N4O

Ro-21-8384

  • Molecular FormulaC18H12Cl2N4O
  • Average mass371.220 Da
  • Monoisotopic mass370.038818 Da
  • ChemSpider ID143083

More details:






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

4H-Imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide, 8-chloro-6-(2-chlorophenyl)- [ACD/Index Name]
8-Chlor-6-(2-chlorphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-carboxamid [German] [ACD/IUPAC Name]
8-Chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide [ACD/IUPAC Name]
8-Chloro-6-(2-chlorophényl)-4H-imidazo[1,5-a][1,4]benzodiazépine-3-carboxamide [French] [ACD/IUPAC Name]
Ro-21-8384
4H-Imidazo(1,5-a)(1,4)benzodiazepine-3-carboxamide, 8-chloro-6-(2-chlorophenyl)-
63176-94-3 [RN]
8-Chloro-6-(2-chlorophenyl)-4H-imidazo(1,5-a)(1,4)-benzodiazepine-3-carboxamide
CCIBC
RO 21 8384
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.741
Molar Refractivity: 97.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.24
ACD/KOC (pH 5.5): 445.49
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.27
ACD/KOC (pH 7.4): 445.88
Polar Surface Area: 73 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 241.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-013  (Modified Grain method)
    Subcooled liquid VP: 9.58E-011 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):  0.2917
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.672E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4161
   Biowin2 (Non-Linear Model)     :   0.0265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9114  (months      )
   Biowin4 (Primary Survey Model) :   3.1869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2432
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3071
 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):  1.28E-008 Pa (9.58E-011 mm Hg)
  Log Koa (Koawin est  ): 19.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  3.78E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7202 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.415E+004
      Log Koc:  4.870 

 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 = 2.084 (BCF = 121.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+014  hours   (7.1E+012 days)
    Half-Life from Model Lake : 1.859E+015  hours   (7.746E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       5.15e-007       5.49         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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