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Inherent Properties, Identifiers and References
ChemSpider ID: 2591546
Empirical Formula: C31H32N2O2
Molecular Weight: 464.598
Nominal Mass: 464 Da
Average Mass: 464.598 Da
Monoisotopic Mass: 464.246378 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 4-[2-[4,6-bis(4-ethoxyphenyl)-2-pyridyl]vinyl]-N,N-dimethyl-anili​ne
SMILES: O(c4ccc(c2nc(C=Cc1ccc(N(C)C)cc1)cc(c2)c3ccc(OCC)cc3)cc4)CC
InChI: InChI=1/C31H32N2O2/c1-5-34-29-17-10-24(11-18-29)26-21-27(14-7-23-​8-15-28(16-9-23)33(3)4)32-31(22-26)25-12-19-30(20-13-25)35-6-2/h7​-22H,5-6H2,1-4H3
InChIKey: JXXSPFOVKUIGBO-UHFFFAOYAY
Associated Data Sources and Commercial Suppliers
(Details...) Predicted Properties
LogP: ACD/LogP: 8.73
XLogP: 7.90
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 8.47 ACD/LogD (pH 7.4): 8.72
ACD/BCF (pH 5.5): 1000000 ACD/BCF (pH 7.4): 1000000
ACD/KOC (pH 5.5): 745603.69 ACD/KOC (pH 7.4): 1315975.88
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 9 Polar Surface Area: 34.59 Å2
Index of Refraction: 1.63 Molar Refractivity: 147.85 cm3
Molar Volume: 415.4 cm3 Polarizability: 58.61 10-24cm3
Surface Tension: 45.2 dyne/cm Density: 1.118 g/cm3
Flash Point: 338.6 °C Enthalpy of Vaporization: 94.01 kJ/mol
Boiling Point: 636.3 °C at 760 mmHg Vapour Pressure: 4.32E-16 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.0001232
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4303
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9910
 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):  7.57E-009 Pa (5.68E-011 mm Hg)
  Log Koa (Koawin est  ): 19.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  396 
       Octanol/air (Koa) model:  9.93E+006 
   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 = 271.2764 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 278.8764 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.388 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.615 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.386E+007
      Log Koc:  7.378 

 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 = 3.186 (BCF = 1535)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+010  hours   (5.618E+008 days)
    Half-Life from Model Lake : 1.471E+011  hours   (6.129E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0013          0.66         1000       
   Water     0.664           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.6            3.89e+004    0          
     Persistence Time: 1.27e+004 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 12, 14, 4, 2, 24, 0, 0, 1, 2, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.90
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.09
Other EnzymesAChE, acetylcholinesterase1eve0.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.02
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.02
Serine ProteasesFXa, factor Xa1f0r0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Serine ProteasesTrypsin1bju0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Other EnzymesNA, neuraminidase1a4g0.00
KinasesTK, thymidine kinase1kim0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesHSP90, human heat shock protein 901uy60.00