ChemSpider 2D Image | (+)-curcudiol | C15H24O2

(+)-curcudiol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID160015

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(+)-curcudiol
2-[(1S)-5-Hydroxy-1,5-dimethylhexyl]-5-methylphenol
2-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-5-methylphenol [ACD/IUPAC Name]
2-[(2S)-6-Hydroxy-6-methyl-2-heptanyl]-5-methylphenol [German] [ACD/IUPAC Name]
2-[(2S)-6-Hydroxy-6-méthyl-2-heptanyl]-5-méthylphénol [French] [ACD/IUPAC Name]
Benzenepentanol, 2-hydroxy-α,α,ε,4-tetramethyl-, (S)-
Benzenepentanol, 2-hydroxy-α,α,ε,4-tetramethyl-, (εS)- [ACD/Index Name]
(1S)-curcudiol
(S)-(+)-curcudiol
109028-15-1 [RN]
More...

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

AIDS101532 [DBID]
AIDS-101532 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 344.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 154.0±18.3 °C
Index of Refraction: 1.525
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.94
ACD/KOC (pH 5.5): 3164.32
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 544.26
ACD/KOC (pH 7.4): 3160.35
Polar Surface Area: 40 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 234.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  60.95
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-010  atm-m3/mole
   Group Method:   1.12E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.4980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3467
   Biowin6 (MITI Non-Linear Model):   0.2435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3176
 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):  0.00123 Pa (9.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.081 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8931 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1771
      Log Koc:  3.248 

 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 = 2.685 (BCF = 483.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.037E+006  hours   (3.349E+005 days)
    Half-Life from Model Lake : 8.767E+007  hours   (3.653E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000846        2.21         1000       
   Water     10.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  6.15            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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