ChemSpider 2D Image | 4,4'-Propane-1,3-diyldiphenol | C15H16O2

4,4'-Propane-1,3-diyldiphenol

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID226208

More details:






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

4,4'-(1,3-Propandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,3-Propanediyl)diphenol [ACD/IUPAC Name]
4,4'-(1,3-Propanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-Propane-1,3-diyldiphenol
Phenol, 4,4'-(1,3-propanediyl)bis- [ACD/Index Name]
1,3-Bis(4-hydroxyphenyl)propane
2549-50-0 [RN]
25652-05-5 [RN]
4,4'-(Propane-1,3-diyl)diphenol
4-[3-(4-hydroxyphenyl)propyl]phenol
More...

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

NCIOpen2_004833 [DBID]
NSC86416 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 405.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 195.2±17.8 °C
Index of Refraction: 1.617
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 279.36
ACD/KOC (pH 5.5): 1961.39
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.31
ACD/KOC (pH 7.4): 1954.00
Polar Surface Area: 40 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 196.3±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 2.19E-006 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):  26.67
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-012  atm-m3/mole
   Group Method:   3.97E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.1249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0165
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1971 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+005
      Log Koc:  5.003 

 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 = 2.588 (BCF = 387.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.228E+008  hours   (9.284E+006 days)
    Half-Life from Model Lake : 2.431E+009  hours   (1.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       4.01e-005       3.01         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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