ChemSpider 2D Image | OAC2 | C15H12N2O

OAC2

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID2092527

More details:

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

6019-39-2 [RN]
Benzamide, N-1H-indol-5-yl- [ACD/Index Name]
MFCD03055811
N-(1H-Indol-5-yl)benzamid [German] [ACD/IUPAC Name]
N-(1H-Indol-5-yl)benzamide [ACD/IUPAC Name]
N-(1H-Indol-5-yl)benzamide [French] [ACD/IUPAC Name]
N-1H-indol-5-yl-benzamide
OAC2
[6019-39-2] [RN]
300586-90-7 [RN]
More...

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

Maybridge3_002618 [DBID]
ZINC00155234 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      iPSCs TargetMol T2019

    • Bio Activity:

      OAC2 is an Oct4-activating compound which activates expression through the Oct4 gene promoter; enhances reprogramming efficiency by increasing the rate of production of induced pluripotent stem cells (iPSCs) from embryonic fibroblasts; an analog of OAC1. MedChem Express http://www.medchemexpress.com/Dinoprost.html
      OAC2 is an Oct4-activating compound which activates expression through the Oct4 gene promoter; enhances reprogramming efficiency by increasing the rate of production of induced pluripotent stem cells (iPSCs) from embryonic fibroblasts; an analog of OAC1. MedChem Express HY-12884
      Oct 4 activator; enhances iPSC reprogramming four-fold and accelerates the appearance of iPSC colonies in combination with 4F (Oct4, Sox2, c-Myc and Klf4). Also induces cardiomyocyte-like cells from human fibroblasts, as part of the 9C cocktail (CHIR99021, A83-01, BIX01294, AS83541, SC1, Y27632, SU 16f, JNJ10198409 and OAC-2) Tocris Bioscience 6066
      oct4 TargetMol T2019
      Oct4 activator; enhances iPSC reprogramming efficiency Tocris Bioscience 6066
      Others MedChem Express HY-12884
      Reprogramming Tocris Bioscience 6066
      Stem Cell TargetMol T2019
      Stem Cells Tocris Bioscience 6066

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.1±20.4 °C
Index of Refraction: 1.743
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.65
ACD/KOC (pH 5.5): 657.29
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.65
ACD/KOC (pH 7.4): 657.29
Polar Surface Area: 45 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 180.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-007 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):  123.3
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2180
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4679
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  17.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7775 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.308E+004
      Log Koc:  4.117 

 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 = 1.427 (BCF = 26.7)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+009  hours   (1.866E+008 days)
    Half-Life from Model Lake : 4.884E+010  hours   (2.035E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       8.65e-006       1.27         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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