ChemSpider 2D Image | (2R,4S)-4-Hydroxy-2-(3-methyl-2-buten-1-yl)-3,4-dihydro-1(2H)-naphthalenone | C15H18O2

(2R,4S)-4-Hydroxy-2-(3-methyl-2-buten-1-yl)-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC15H18O2
  • Average mass230.302 Da
  • Monoisotopic mass230.130676 Da
  • ChemSpider ID148296
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,4S)-4-Hydroxy-2-(3-méthyl-2-butén-1-yl)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2R,4S)-4-Hydroxy-2-(3-methyl-2-buten-1-yl)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(2R,4S)-4-Hydroxy-2-(3-methyl-2-buten-1-yl)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
1(2H)-Naphthalenone, 3,4-dihydro-4-hydroxy-2-(3-methyl-2-buten-1-yl)-, (2R,4S)- [ACD/Index Name]
(2R,4S)-4-HYDROXY-2-(3-METHYLBUT-2-EN-1-YL)-3,4-DIHYDRO-2H-NAPHTHALEN-1-ONE
(3R,4S)-4-Hydroxy-3-(2'-isopentenyl)-1,2,3,4-tetrahydronaphthalen-1-one
1(2H)-Naphthalenone,3,4-dihydro-4-hydroxy- 2-(3-methyl-2-butenyl)-,(2R,4S)-
34168-56-4 [RN]
Catalponol
MFCD20260997

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 157.8±17.4 °C
Index of Refraction: 1.559
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.65
ACD/KOC (pH 5.5): 1569.76
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.65
ACD/KOC (pH 7.4): 1569.76
Polar Surface Area: 37 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 210.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-007  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  153.7
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.599E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -7.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.5994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.2812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0589
 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):  0.000285 Pa (2.14E-006 mm Hg)
  Log Koa (Koawin est  ): 10.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.275 
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2049 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.3
      Log Koc:  2.159 

 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 = 0.989 (BCF = 9.751)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.957E+005  hours   (3.732E+004 days)
    Half-Life from Model Lake : 9.771E+006  hours   (4.071E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0166          0.502        1000       
   Water     19.2            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.547           3.24e+003    0          
     Persistence Time: 639 hr




                    

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