ChemSpider 2D Image | 3-(1,1':2',1''-Terphenyl-4'-yl)-1-propanol | C21H20O

3-(1,1':2',1''-Terphenyl-4'-yl)-1-propanol

  • Molecular FormulaC21H20O
  • Average mass288.383 Da
  • Monoisotopic mass288.151428 Da
  • ChemSpider ID171136

More details:

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

[1,1':2',1''-Terphenyl]-4'-propanol [ACD/Index Name]
3-(1,1':2',1''-Terphenyl-4'-yl)-1-propanol [ACD/IUPAC Name]
3-(1,1':2',1''-Terphenyl-4'-yl)-1-propanol [German] [ACD/IUPAC Name]
3-(1,1':2',1''-Terphényl-4'-yl)-1-propanol [French] [ACD/IUPAC Name]
[1,1':2',1''-TERPHENYL]-4'-PROPANOL(9CI)
186835-06-3 [RN]
3-((1,1'2',1'')-3'-Terphenyl)propanol
3-([1,1':2',1''-Terphenyl]-4'-yl)propan-1-ol
3-(3,4-Diphenylphenyl)propan-1-ol
F050

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

F 050 [DBID]
F-050 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 428.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 163.2±18.7 °C
Index of Refraction: 1.599
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3193.68
ACD/KOC (pH 5.5): 11219.31
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3193.68
ACD/KOC (pH 7.4): 11219.31
Polar Surface Area: 20 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 266.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.7876
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-009  atm-m3/mole
   Group Method:   9.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0798
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1653
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0948
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 12.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5106 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.761E+004
      Log Koc:  4.890 

 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 = 2.951 (BCF = 893.3)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.094E+006  hours   (4.558E+004 days)
    Half-Life from Model Lake : 1.193E+007  hours   (4.972E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.145           13.2         1000       
   Water     5.83            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  44.1            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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