ChemSpider 2D Image | 3-[(4R,5S)-5-(3-Hydroxyphenyl)-4-octanyl]phenol | C20H26O2

3-[(4R,5S)-5-(3-Hydroxyphenyl)-4-octanyl]phenol

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID117287
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-[(4R,5S)-5-(3-Hydroxyphenyl)-4-octanyl]phenol [ACD/IUPAC Name]
3-[(4R,5S)-5-(3-Hydroxyphenyl)-4-octanyl]phenol [German] [ACD/IUPAC Name]
3-[(4R,5S)-5-(3-Hydroxyphényl)-4-octanyl]phénol [French] [ACD/IUPAC Name]
Phenol, 3-[(1R,2S)-2-(3-hydroxyphenyl)-1-propylpentyl]- [ACD/Index Name]
(R*,S*)-3,3'-(1,2-Dipropyl-1,2-ethanediyl)bisphenol
1,2-Dipropyl-1,2-bis(3'-hydroxyphenyl)ethane
3,3'-((4R,5S)-Octane-4,5-diyl)diphenol
3-[(4R,5S)-5-(3-HYDROXYPHENYL)OCTAN-4-YL]PHENOL
3-[(4S,5R)-5-(3-hydroxyphenyl)octan-4-yl]phenol
3-[2-(3-hydroxyphenyl)-1-propylpentyl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 297171 [DBID]
NSC-297171 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 199.1±17.8 °C
Index of Refraction: 1.569
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8441.24
ACD/KOC (pH 5.5): 22495.87
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8394.39
ACD/KOC (pH 7.4): 22371.01
Polar Surface Area: 40 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 280.3±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1149
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-011  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -8.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.8510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1975
   Biowin6 (MITI Non-Linear Model):   0.1335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0162
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.7441 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.936E+006
      Log Koc:  6.287 

 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 = 4.365 (BCF = 2.319e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.748E+007  hours   (1.979E+006 days)
    Half-Life from Model Lake :  5.18E+008  hours   (2.158E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.000665        1.51         1000       
   Water     2.1             900          1000       
   Soil      42.4            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 3.82e+003 hr




                    

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