ChemSpider 2D Image | 3,3'-[(3R,4R)-3,4-Hexanediyl]diphenol | C18H22O2

3,3'-[(3R,4R)-3,4-Hexanediyl]diphenol

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID2338753

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3,3'-[(3R,4R)-3,4-Hexandiyl]diphenol [German] [ACD/IUPAC Name]
3,3'-[(3R,4R)-3,4-Hexanediyl]diphenol [ACD/IUPAC Name]
3,3'-[(3R,4R)-3,4-Hexanediyl]diphénol [French] [ACD/IUPAC Name]
Phenol, 3,3'-[(1R,2R)-1,2-diethyl-1,2-ethanediyl]bis- [ACD/Index Name]
114884-46-7 [RN]
3,3'-Ddde
3,3'-DIHYDROXY-A,SS-DIETHYLDIPHENYLETHANE
3,3'-Dihydroxy-α,β-diethyldiphenylethane
Phenol, 3,3'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-
Phenol,3,3'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)- (9CI)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 191.7±17.8 °C
Index of Refraction: 1.582
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1416.73
ACD/KOC (pH 5.5): 6270.19
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1408.86
ACD/KOC (pH 7.4): 6235.39
Polar Surface Area: 40 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 247.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  1.149
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   1.07E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.8948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1821
   Biowin6 (MITI Non-Linear Model):   0.1280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0358
 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):  7.63E-005 Pa (5.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.587 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.9180 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.673 (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 = 3.609 (BCF = 4065)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.997E+007  hours   (3.749E+006 days)
    Half-Life from Model Lake : 9.815E+008  hours   (4.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000136        1.54         1000       
   Water     4.94            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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