ChemSpider 2D Image | 4,4'-[(2S,3R)-2,3-Pentanediyl]diphenol | C17H20O2

4,4'-[(2S,3R)-2,3-Pentanediyl]diphenol

  • Molecular FormulaC17H20O2
  • Average mass256.340 Da
  • Monoisotopic mass256.146332 Da
  • ChemSpider ID146885
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4,4'-[(2S,3R)-2,3-Pentandiyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2S,3R)-2,3-Pentanediyl]diphenol [ACD/IUPAC Name]
4,4'-[(2S,3R)-2,3-Pentanediyl]diphénol [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(1R,2S)-1-ethyl-2-methyl-1,2-ethanediyl]bis- [ACD/Index Name]
20576-52-7 [RN]
4,4'-(2S,3R)-PENTANE-2,3-DIYLDIPHENOL
erythro-4,4'-(1-Ethyl-2-methylethylene)diphenol
ERYTHRO-4,4-(1-ETHYL-2-METHYLETHYLENE)DIPHENOL
erythro-Ethyl-α'-methyl-4,4'-dihydroxybibenzyl
erythro-Mea
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 385.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 177.2±16.9 °C
Index of Refraction: 1.591
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.19
ACD/KOC (pH 5.5): 3793.91
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.43
ACD/KOC (pH 7.4): 3779.02
Polar Surface Area: 40 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 230.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  3.621
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   7.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.881E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.1253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0618
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 14.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  48.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2949 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.946E+005
      Log Koc:  5.469 

 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 = 3.231 (BCF = 1702)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.24E+008  hours   (5.167E+006 days)
    Half-Life from Model Lake : 1.353E+009  hours   (5.636E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       7.88e-005       2.94         1000       
   Water     7.58            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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