ChemSpider 2D Image | 2,2'-Diallyl-4,4'-biphenol | C18H18O2

2,2'-Diallyl-4,4'-biphenol

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID214812

More details:

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

[1,1'-Biphenyl]-4,4'-diol, 3,3'-di-2-propen-1-yl- [ACD/Index Name]
2,2'-Diallyl-4,4'-biphenol
2,2'-Diallyl-p,p'-biphenol
3,3'-di(prop-2-en-1-yl)biphenyl-4,4'-diol
3,3'-Diallyl-4,4'-biphenyldiol [ACD/IUPAC Name]
3,3'-Diallyl-4,4'-biphenyldiol [German] [ACD/IUPAC Name]
3,3'-Diallyl-4,4'-biphényldiol [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4,4'-diol, 3,3'-di-2-propenyl-
105801-16-9 [RN]
2,2-diallyl-4,4-biphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_002259 [DBID]
NSC57617 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 183.5±21.1 °C
Index of Refraction: 1.602
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 981.96
ACD/KOC (pH 5.5): 4823.19
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 978.25
ACD/KOC (pH 7.4): 4805.00
Polar Surface Area: 40 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 240.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  1.244
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9617
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2598
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.7616 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.692E+005
      Log Koc:  5.755 

 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 = 3.599 (BCF = 3970)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+008  hours   (4.231E+006 days)
    Half-Life from Model Lake : 1.108E+009  hours   (4.616E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000495        1.9          1000       
   Water     5.05            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  37.5            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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