ChemSpider 2D Image | MT-7716 FREE BASE | C27H28N4O2

MT-7716 FREE BASE

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID9639686
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Benzimidazole-1-acetamide, 3-[1-[(1R)-1,2-dihydro-1-acenaphthylenyl]-4-piperidinyl]-2,3-dihydro-N-methyl-2-oxo- [ACD/Index Name]
2-(3-{1-[(1R)-1,2-Dihydro-1-acenaphthylenyl]-4-piperidinyl}-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-methylacetamid [German] [ACD/IUPAC Name]
2-(3-{1-[(1R)-1,2-Dihydro-1-acenaphthylenyl]-4-piperidinyl}-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-methylacetamide [ACD/IUPAC Name]
2-(3-{1-[(1R)-1,2-Dihydro-1-acénaphtylényl]-4-pipéridinyl}-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-méthylacétamide [French] [ACD/IUPAC Name]
610323-32-5 [RN]
MT-7716 FREE BASE
(R)-2-(3-(1-(1,2-Dihydroacenaphthylen-1-yl)piperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-methylacetamide
10.1021/jm201629q
2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
CHEMBL2088035
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37F97S18KQ [DBID]
UNII:37F97S18KQ [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 31.68
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 142.13
ACD/KOC (pH 7.4): 1034.62
Polar Surface Area: 56 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 336.9±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.02468
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -15.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.0996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8418  (months      )
   Biowin4 (Primary Survey Model) :   3.0610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3988
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3438
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 20.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  5.11E+007 
   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 = 196.0921 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 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    :  9.039E+005
      Log Koc:  5.956 

 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 = 2.664 (BCF = 460.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.452E+014  hours   (1.855E+013 days)
    Half-Life from Model Lake : 4.857E+015  hours   (2.024E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       1.17e-005       1.31         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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