ChemSpider 2D Image | (-)-rhododendrol | C10H14O2

(-)-rhododendrol

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID802471

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-rhododendrol
4-[(3R)-3-Hydroxybutyl]phenol [German] [ACD/IUPAC Name]
4-[(3R)-3-Hydroxybutyl]phenol [ACD/IUPAC Name]
4-[(3R)-3-Hydroxybutyl]phénol [French] [ACD/IUPAC Name]
501-96-2 [RN]
Benzenepropanol, 4-hydroxy-α-methyl-, (R)-
Benzenepropanol, 4-hydroxy-α-methyl-, (αR)- [ACD/Index Name]
[501-96-2] [RN]
274-056-1 [EINECS]
4-[(3R)-3-HYDROXYBUTYL]PHENOL|4-[(3R)-3-HYDROXYBUTYL]PHENOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97PTR2F3Z8 [DBID]
UNII:97PTR2F3Z8 [DBID]
UNII-97PTR2F3Z8 [DBID]
ZINC00506564 [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: 315.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 153.4±15.5 °C
    Index of Refraction: 1.552
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.03
    ACD/KOC (pH 5.5): 181.26
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.01
    ACD/KOC (pH 7.4): 180.92
    Polar Surface Area: 40 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 151.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  1.559e+004
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-011  atm-m3/mole
   Group Method:   4.15E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -8.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9976
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4193
   Biowin6 (MITI Non-Linear Model):   0.4812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3266
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 10.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9640 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.4
      Log Koc:  2.125 

 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 = 0.186 (BCF = 1.535)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.819E+007  hours   (7.579E+005 days)
    Half-Life from Model Lake : 1.984E+008  hours   (8.268E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0008          4.94         1000       
   Water     22.8            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 709 hr

    Click to predict properties on the Chemicalize site


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