ChemSpider 2D Image | Psora 4 | C21H18O4

Psora 4

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID5036283

More details:

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

4-(4-Phenylbutoxy)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-(4-Phenylbutoxy)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-(4-Phénylbutoxy)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
5-(4-Phenylbutoxy)psoralen
724709-68-6 [RN]
7H-Furo[3,2-g][1]benzopyran-7-one, 4-(4-phenylbutoxy)- [ACD/Index Name]
Psora 4
Psora-4
[724709-68-6] [RN]
4-(4-Phenylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one
More...

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

CCRIS 4693 [DBID]
EU-0100137 [DBID]
Lopac-P-9872 [DBID]
NCGC00015863-01 [DBID]
P9872_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of psoralens that is psoralen substituted by a 4-phenylbutoxy group at position 5. It is a potent inhibitor of the voltage-gated potassium channel Kv1.3 (EC50 = 3 nM). ChEBI CHEBI:183514

    • Bio Activity:

      Ion Channels Tocris Bioscience 4367
      Potassium Channels Tocris Bioscience 4367
      Potent KV1.3 channel blocker Tocris Bioscience 4367
      Potent KV1.3 channel blocker (EC50 = 3 nM). Preferentially binds the C-type inactivated state of the channel, similar to the activity of CP 339818 (Cat. No. 1399). Displays 17- to 70-fold selectivity over closely-related KV1 channels (KV1, KV2, KV4 and KV7); exhibits activity at KV1.5 (IC50 = 7.7 nM). Suppresses proliferation of human and rat myelin-specific effector memory T cells (EC50 values ar e 25 and 60 nM respectively). Tocris Bioscience 4367
      Potent KV1.3 channel blocker (EC50 = 3 nM). Preferentially binds the C-type inactivated state of the channel, similar to the activity of CP 339818 (Cat. No. 1399). Displays 17- to 70-fold selectivity over closely-related KV1 channels (KV1, KV2, KV4 and KV7); exhibits activity at KV1.5 (IC50 = 7.7 nM). Suppresses proliferation of human and rat myelin-specific effector memory T cells (EC50 values are 25 and 60 nM respectively). Tocris Bioscience 4367
      Voltage-Gated Potassium Channels Tocris Bioscience 4367

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2018.63
ACD/KOC (pH 5.5): 8078.99
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2018.63
ACD/KOC (pH 7.4): 8078.99
Polar Surface Area: 49 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 268.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.05881
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0767
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.2305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4498
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2874 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+005
      Log Koc:  5.140 

 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 = 2.907 (BCF = 807.2)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.789E+004  hours   (3662 days)
    Half-Life from Model Lake : 9.589E+005  hours   (3.996E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0893          3.21         1000       
   Water     13              900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement