ChemSpider 2D Image | BML-210 | C20H25N3O2

BML-210

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID7822491

More details:

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

537034-17-6 [RN]
BML-210
MFCD08062139
N-(2-Aminophenyl)-N'-phenyloctandiamid [German] [ACD/IUPAC Name]
N-(2-Aminophenyl)-N'-phenyloctanediamide [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-phényloctanediamide [French] [ACD/IUPAC Name]
N1-(2-aminophenyl)-N8-phenyloctanediamide
N1-(2-aminophenyl)-N8-phenyl-octanediamide
Octanediamide, N1-(2-aminophenyl)-N8-phenyl- [ACD/Index Name]
(3e)-N8-(2-Aminophenyl)-N1-Phenyloct-3-Enediamide
More...

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

nchembio815-comp4c [DBID]
nchembio815-comp6c [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61077, CHEBI:61077

    • Bio Activity:

      BML-210 is the novel HDAC inhibitor, and its mechanism of action has not been characterized.; IC50 value: 5 ?M [1]; Target: HDAC4; In vitro: Cell cycle analysis indicated that HeLa cell treatment with; 20 and 30 ?M concentration of BML-210 increased the; proportion of cells in G0/G1 phase, and caused accumulation; in subG1, indicating that the cells are undergoing apoptosis [2]. MedChem Express HY-19350
      Cell Cycle/DNA Damage MedChem Express HY-19350
      Cell Cycle/DNA Damage; MedChem Express HY-19350
      HDAC MedChem Express HY-19350

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 632.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.3±27.3 °C
Index of Refraction: 1.633
Molar Refractivity: 101.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 49.98
ACD/KOC (pH 5.5): 556.63
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.04
ACD/KOC (pH 7.4): 612.94
Polar Surface Area: 84 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 284.8±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  23.68
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.263E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9006
   Biowin2 (Non-Linear Model)     :   0.9696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2277  (months      )
   Biowin4 (Primary Survey Model) :   3.6654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1683
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0622
 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):  1.07E-008 Pa (8.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  4.1E+003 
   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 =  82.2385 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 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    :  4.822E+004
      Log Koc:  4.683 

 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 = 1.537 (BCF = 34.45)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.065E+011  hours   (3.777E+010 days)
    Half-Life from Model Lake : 9.889E+012  hours   (4.12E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00012         3.12         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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