ChemSpider 2D Image | BML-277 | C20H14ClN3O2

BML-277

  • Molecular FormulaC20H14ClN3O2
  • Average mass363.797 Da
  • Monoisotopic mass363.077454 Da
  • ChemSpider ID8144613

More details:

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

1H-Benzimidazole-5-carboxamide, 2-[4-(4-chlorophenoxy)phenyl]- [ACD/Index Name]
2-(4-(4-Chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide hydrate
2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxylic acid amide
2-[4-(4-Chlorophenoxy)phenyl]-1H-benzimidazole-5-carboxamide [ACD/IUPAC Name]
2-[4-(4-Chlorophénoxy)phényl]-1H-benzimidazole-5-carboxamide [French] [ACD/IUPAC Name]
2-[4-(4-Chlorphenoxy)phenyl]-1H-benzimidazol-5-carboxamid [German] [ACD/IUPAC Name]
516480-79-8 [RN]
BML-277
Chk2 Inhibitor II
MFCD08276917
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C3742_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.1±63.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±33.7 °C
Index of Refraction: 1.703
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 588.29
ACD/KOC (pH 5.5): 3288.05
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 622.21
ACD/KOC (pH 7.4): 3477.61
Polar Surface Area: 81 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 261.6±3.0 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-015  (Modified Grain method)
    Subcooled liquid VP: 2.17E-012 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):  0.818
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.6828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0763  (months      )
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0058
 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):  2.89E-010 Pa (2.17E-012 mm Hg)
  Log Koa (Koawin est  ): 18.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  8.85E+005 
   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 =  30.9595 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.146 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    :  3.196E+004
      Log Koc:  4.505 

 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 = 2.722 (BCF = 527.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.972E+012  hours   (2.488E+011 days)
    Half-Life from Model Lake : 6.515E+013  hours   (2.714E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000707        8.29         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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