ChemSpider 2D Image | 4,4'-(1E,3R)-penta-1,4-diene-1,3-diyldiphenol | C17H16O2

4,4'-(1E,3R)-penta-1,4-diene-1,3-diyldiphenol

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID4943136
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4,4'-(1E,3R)-penta-1,4-diene-1,3-diyldiphenol
4,4'-[(1E,3R)-1,4-Pentadien-1,3-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(1E,3R)-1,4-Pentadiene-1,3-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(1E,3R)-1,4-Pentadiène-1,3-diyl]diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(1E,3R)-3-ethenyl-1-propene-1,3-diyl]bis- [ACD/Index Name]
(+)-hinokiresinol
(7R)-(E)-hinokiresinol
(7R)-trans-hinokiresinol
4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol
96895-25-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 203.8±21.9 °C
Index of Refraction: 1.653
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.91
ACD/KOC (pH 5.5): 1826.59
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.51
ACD/KOC (pH 7.4): 1816.48
Polar Surface Area: 40 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-008  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  6.587
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -9.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9137
   Biowin2 (Non-Linear Model)     :   0.8606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2149
 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):  8.61E-005 Pa (6.46E-007 mm Hg)
  Log Koa (Koawin est  ): 14.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0348 
       Octanol/air (Koa) model:  81.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.557 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3580 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.9580 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.783 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.025000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.219E+005
      Log Koc:  5.508 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.797E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.506E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       7.92e-005       1.11         1000       
   Water     8.91            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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