ChemSpider 2D Image | DPN | C15H13NO2

DPN

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID92686

More details:






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

1428-67-7 [RN]
2,3-Bis(4-hydroxyphenyl)propanenitrile [ACD/IUPAC Name]
2,3-Bis(4-hydroxyphényl)propanenitrile [French] [ACD/IUPAC Name]
2,3-Bis(4-hydroxyphenyl)propannitril [German] [ACD/IUPAC Name]
2,3-bis(4-hydroxyphenyl)propionitrile
Benzenepropanenitrile, 4-hydroxy-α-(4-hydroxyphenyl)- [ACD/Index Name]
Diarylpropionitrile
DI-P-HYDROXYPHENYLPROPIONITRILE, (R)-
DPN
MFCD01695412 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63949 [DBID]
SC-4473 [DBID]
BRN 3337109 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estroge n receptor <greek>beta</greek> (ER<greek>beta</greek>). ChEBI CHEBI:63949
      A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estroge n receptor beta (ERbeta). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63949, CHEBI:63949
    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB2489
      Estrogen and Related Receptors Tocris Bioscience 1494
      Estrogen Receptor/ERR MedChem Express HY-12452
      Highly potent ER? agonist Tocris Bioscience 1494
      Highly potent ERbeta agonist Tocris Bioscience 1494
      Highly potent estrogen ER? receptor agonist with a 70-fold selectivity over ER? (EC50 values are 0.85 and 66 nM respectively). Relaxes mesenteric arteries in vitro. Shown to regulate expression of Glu R1, GluR2 and GluR3 in rat hippocampus. Tocris Bioscience 1494
      Highly potent estrogen ER? receptor agonist with a 70-fold selectivity over ER? (EC50 values are 0.85 and 66 nM respectively). Relaxes mesenteric arteries in vitro. Shown to regulate expression of GluR1, GluR2 and GluR3 in rat hippocampus. Tocris Bioscience 1494
      Highly potent estrogen ERbeta receptor agonist with a 70-fold selectivity over ERalpha (EC50 values are 0.85 and 66 nM respectively). Relaxes mesenteric arteries in vitro. Shown to regulate expression of GluR1, GluR2 and GluR3 in rat hippocampus. Tocris Bioscience 1494
      Nuclear Receptors Tocris Bioscience 1494
      Receptors & Transporters/Nuclear hormone/Estrogen and related/Estrogen-&beta; Hello Bio HB2489
      Selective ER&beta; estrogen receptor agonist Hello Bio HB2489
      Selective ER&beta; estrogen receptor agonist (K<sub>d</sub> values are 5 and 400 nM at ER&beta; and ER&alpha; respectively). Shows 70-fold selectivity at ER&beta; over ER&alpha;. Shows neuroprotective effects. Active <em> in vivo</em>. Hello Bio HB2489

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 225.6±25.9 °C
Index of Refraction: 1.640
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.15
ACD/KOC (pH 5.5): 721.95
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.25
ACD/KOC (pH 7.4): 712.56
Polar Surface Area: 64 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 190.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  262.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1399.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2269
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.1118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1454
 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):  2.25E-005 Pa (1.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.828 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5905 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.308E+004
      Log Koc:  4.520 

 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 = 1.400 (BCF = 25.12)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+011  hours   (1.319E+010 days)
    Half-Life from Model Lake : 3.455E+012  hours   (1.439E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.6e-007        3.11         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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