ChemSpider 2D Image | 3-[(2R,3S)-3-(3-Hydroxyphenyl)-2-butanyl]phenol | C16H18O2

3-[(2R,3S)-3-(3-Hydroxyphenyl)-2-butanyl]phenol

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID113198

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(2R,3S)-3-(3-Hydroxyphenyl)-2-butanyl]phenol [ACD/IUPAC Name]
3-[(2R,3S)-3-(3-Hydroxyphenyl)-2-butanyl]phenol [German] [ACD/IUPAC Name]
3-[(2R,3S)-3-(3-Hydroxyphényl)-2-butanyl]phénol [French] [ACD/IUPAC Name]
3-[(2R,3S)-3-(3-hydroxyphenyl)butan-2-yl]phenol
Phenol, 3-[(1R,2S)-2-(3-hydroxyphenyl)-1-methylpropyl]- [ACD/Index Name]
1,2-Dimethyl-1,2-bis(3'-hydroxyphenyl)ethane
3-[(1R,2S)-2-(3-hydroxyphenyl)-1-methylpropyl]phenol
78682-42-5 [RN]
Metabutestrol
Phenol, 3,3'-(1,2-dimethyl-1,2-ethanediyl)bis-, (R*,S*)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 297169 [DBID]
NSC-297169 [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: 392.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 184.0±16.9 °C
Index of Refraction: 1.600
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.30
ACD/KOC (pH 5.5): 2263.67
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 339.40
ACD/KOC (pH 7.4): 2251.11
Polar Surface Area: 40 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 214.3±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  11.37
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.1226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0878
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.5227 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 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 = 2.853 (BCF = 712.5)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.704E+008  hours   (7.098E+006 days)
    Half-Life from Model Lake : 1.858E+009  hours   (7.743E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       4.93e-005       1.57         1000       
   Water     9.7             900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.34            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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