ChemSpider 2D Image | 1,3-Bis(2-(4-hydroxyphenyl)-2-propyl)benzene | C24H26O2

1,3-Bis(2-(4-hydroxyphenyl)-2-propyl)benzene

  • Molecular FormulaC24H26O2
  • Average mass346.462 Da
  • Monoisotopic mass346.193268 Da
  • ChemSpider ID2283057

More details:






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

1,3-Bis(2-(4-hydroxyphenyl)-2-propyl)benzene
4,4'-(1,3-Phenylendi-1,2-propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,3-Phenylenedi-1,2-propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1,3-Phénylènedi-1,2-propanediyl)diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-[1,3-phenylenebis(1-methyl-2,1-ethanediyl)]bis- [ACD/Index Name]
122907-77-1 [RN]
133556-17-9 [RN]
13595-25-0 [RN]
194023-00-2 [RN]
4-(1-{3-[2-(4-HYDROXYPHENYL)PROPYL]PHENYL}PROPAN-2-YL)PHENOL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 479.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 211.1±20.5 °C
Index of Refraction: 1.614
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11849.54
ACD/KOC (pH 5.5): 28677.29
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11803.69
ACD/KOC (pH 7.4): 28566.33
Polar Surface Area: 40 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 307.8±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 2.22E-009 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):  0.01282
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   1.86E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0329
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.1531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2216
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7131
 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):  2.96E-007 Pa (2.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  9.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9341 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+007
      Log Koc:  7.274 

 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 = 4.317 (BCF = 2.073e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.859E+009  hours   (2.441E+008 days)
    Half-Life from Model Lake : 6.392E+010  hours   (2.663E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000218        2.57         1000       
   Water     1.21            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.17e+003 hr




                    

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