ChemSpider 2D Image | O4I1 | C16H15NO2

O4I1

  • Molecular FormulaC16H15NO2
  • Average mass253.296 Da
  • Monoisotopic mass253.110275 Da
  • ChemSpider ID2055083

More details:

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

{4-[(4-Methoxybenzyl)oxy]phenyl}acetonitril [German] [ACD/IUPAC Name]
{4-[(4-Methoxybenzyl)oxy]phenyl}acetonitrile [ACD/IUPAC Name]
{4-[(4-Méthoxybenzyl)oxy]phényl}acétonitrile [French] [ACD/IUPAC Name]
175135-47-4 [RN]
2-{4-[(4-methoxyphenyl)methoxy]phenyl}acetonitrile
4-[(4-Methoxyphenyl)methoxy]benzeneacetonitrile
Benzeneacetonitrile, 4-[(4-methoxyphenyl)methoxy]- [ACD/Index Name]
O4I1
[175135-47-4] [RN]
{4-[(4-Methoxyphenyl)methoxy]phenyl}acetonitrile
More...

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

CCRIS 4693 [DBID]
Maybridge1_001630 [DBID]
ZINC00092904 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2439

    • Bio Activity:

      Cell Biology Tocris Bioscience 5639
      O4I1 is as a potent Oct3/4 inducer. MedChem Express
      O4I1 is as a potent Oct3/4 inducer.;Target: Oct3/4O4I1 enhances Oct3/4 gene expression, increases Oct3/4 protein levels, and promotes Oct3/4 mediated transcriptional activation. O4I1 activates Oct3/4 at the transcriptional and translational levels in diverse human cell lines. O4I1 promotes Oct3/4 expression in untransfected HEK293 cells quantified by qRT-PCR after 72 h of treatment. O4I1 is sufficient to enhance Oct3/4 overexpression 2-fold and 3-fold after 48 and 72 h of treatment, respectively. MedChem Express HY-18771
      Oct3/4 TargetMol T2439
      Oct3/4 inducer Tocris Bioscience 5639
      Oct3/4 inducer. Increases Oct3/4 mRNA levels in HEK293 cells by 2.5- and 4-fold at 10 ?M and 20 ?M, respectively. Also increases expression of Oct3/4 in human adult and neonatal fibroblasts. Tocris Bioscience 5639
      Oct3/4 inducer. Increases Oct3/4 mRNA levels in HEK293 cells by 2.5- and 4-fold at 10 muM and 20 muM, respectively. Also increases expression of Oct3/4 in human adult and neonatal fibroblasts. Tocris Bioscience 5639
      Others TargetMol T2439
      Reprogramming Tocris Bioscience 5639
      Stem Cells Tocris Bioscience 5639

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 154.8±17.8 °C
Index of Refraction: 1.570
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.52
ACD/KOC (pH 5.5): 1876.03
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.52
ACD/KOC (pH 7.4): 1876.03
Polar Surface Area: 42 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 224.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.65E-005 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):  14.45
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1978
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.2357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3344
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6300 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3689
      Log Koc:  3.567 

 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 = 1.943 (BCF = 87.61)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+006  hours   (5.57E+004 days)
    Half-Life from Model Lake : 1.458E+007  hours   (6.077E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00535         5.63         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.729           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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