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Search term: MF = 'C_{19}H_{24}O_{3}'

ChemSpider 2D Image | (-)-Centrolobol | C19H24O3

(-)-Centrolobol

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID9945721
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Centrolobol
4-[(3R)-3-Hydroxy-7-(4-hydroxyphenyl)heptyl]phenol [German] [ACD/IUPAC Name]
4-[(3R)-3-Hydroxy-7-(4-hydroxyphenyl)heptyl]phenol [ACD/IUPAC Name]
4-[(3R)-3-Hydroxy-7-(4-hydroxyphényl)heptyl]phénol [French] [ACD/IUPAC Name]
Benzenepentanol, 4-hydroxy-α-[2-(4-hydroxyphenyl)ethyl]-, (αR)- [ACD/Index Name]
[30359-01-4]
30359-01-4 [RN]
4-[(5R)-5-HYDROXY-7-(4-HYDROXYPHENYL)HEPTYL]PHENOL
Centrolobol
MFCD09970943

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 524.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 244.6±23.3 °C
Index of Refraction: 1.597
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.68
ACD/KOC (pH 5.5): 2543.63
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.18
ACD/KOC (pH 7.4): 2534.18
Polar Surface Area: 61 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 260.2±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.54E-009 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):  14.67
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   3.01E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1042
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.1376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0614
 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):  6.05E-007 Pa (4.54E-009 mm Hg)
  Log Koa (Koawin est  ): 18.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  2.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8488 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.712E+004
      Log Koc:  4.757 

 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 = 2.266 (BCF = 184.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.371E+012  hours   (1.405E+011 days)
    Half-Life from Model Lake : 3.678E+013  hours   (1.532E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.98e-007       2.57         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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