ChemSpider 2D Image | 3574428 | C28H24O4

3574428

  • Molecular FormulaC28H24O4
  • Average mass424.488 Da
  • Monoisotopic mass424.167450 Da
  • ChemSpider ID488909

More details:






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

25,26,27,28-Tetrahydroxycalix[4]aren
3574428
74568-07-3 [RN]
Calix[4]arene
Calix[4]arene-25,26,27,28-tetrol
MFCD00233673
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaen-25,26,27,28-tetrol [German] [ACD/IUPAC Name]
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol [ACD/IUPAC Name]
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodécaène-25,26,27,28-tétrol [French] [ACD/IUPAC Name]
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetrol [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21262_FLUKA [DBID]
423246_ALDRICH [DBID]
ZINC04262200 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 598.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 264.9±24.7 °C
Index of Refraction: 1.689
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5082.11
ACD/KOC (pH 5.5): 15644.53
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5030.07
ACD/KOC (pH 7.4): 15484.33
Polar Surface Area: 81 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 325.8±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-018  (Modified Grain method)
    Subcooled liquid VP: 5.99E-015 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):  0.001322
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -18.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2703
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3272
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3556
 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):  7.99E-013 Pa (5.99E-015 mm Hg)
  Log Koa (Koawin est  ): 25.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+006 
       Octanol/air (Koa) model:  2.89E+012 
   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 = 399.3600 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.284 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.238E+007
      Log Koc:  7.350 

 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 = 4.423 (BCF = 2.65e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+017  hours   (5.416E+015 days)
    Half-Life from Model Lake : 1.418E+018  hours   (5.909E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       9.66e-006       0.356        1000       
   Water     2.02            900          1000       
   Soil      42.3            1.8e+003     1000       
   Sediment  55.7            8.1e+003     0          
     Persistence Time: 3.88e+003 hr




                    

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