ChemSpider 2D Image | 4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenol | C22H20O

4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenol

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID2298471
  • Double-bond stereo - Double-bond stereo


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

(E,Z)-1,2-Diphenyl-1-(4-hydroxyphenyl)-but-1-ene
1,2-Diphenyl-1-(4-hydroxyphenyl)but-1-ene
4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenol [ACD/IUPAC Name]
4-[(1E)-1,2-Diphényl-1-butén-1-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(1E)-1,2-diphenyl-1-buten-1-yl]- [ACD/Index Name]
(E,Z)-4-(1,2-Diphenyl-1-butenyl)phenol
1-(4-hydroxyphenyl)-1,2-diphenyl-1-butene
1-(4-hydroxyphenyl)-1,2-diphenylbut-1-ene
1-Hpdpb
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICI 77949 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 197.2±12.0 °C
Index of Refraction: 1.622
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13835.49
ACD/KOC (pH 5.5): 32041.30
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13818.67
ACD/KOC (pH 7.4): 32002.34
Polar Surface Area: 20 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 273.9±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.3199
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9765
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0364
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.2405 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.242E+006
      Log Koc:  6.628 

 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 = 3.954 (BCF = 8996)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.456E+005  hours   (3.523E+004 days)
    Half-Life from Model Lake : 9.225E+006  hours   (3.844E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.000266        0.0139       1000       
   Water     3.93            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.1            8.1e+003     0          
     Persistence Time: 2.49e+003 hr




                    

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