ChemSpider 2D Image | (1R)-1,7-Dihydroxy-4-isopropyl-1,6-dimethyl-2(1H)-naphthalenone | C15H18O3

(1R)-1,7-Dihydroxy-4-isopropyl-1,6-dimethyl-2(1H)-naphthalenone

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID149112
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-1,7-Dihydroxy-1,6-dimethyl-4-(1-methylethyl)-2(1H)-naphthalenone
(1R)-1,7-dihydroxy-1,6-dimethyl-4-(propan-2-yl)naphthalen-2(1H)-one
(1R)-1,7-Dihydroxy-4-isopropyl-1,6-diméthyl-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(1R)-1,7-Dihydroxy-4-isopropyl-1,6-dimethyl-2(1H)-naphthalenone [ACD/IUPAC Name]
(1R)-1,7-Dihydroxy-4-isopropyl-1,6-dimethyl-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 1,7-dihydroxy-1,6-dimethyl-4-(1-methylethyl)-, (1R)- [ACD/Index Name]
41653-72-9 [RN]
(1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one
(1R)-1,7-DIHYDROXY-4-ISOPROPYL-1,6-DIMETHYLNAPHTHALEN-2-ONE
[41653-72-9]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 223.7±25.2 °C
Index of Refraction: 1.589
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.05
ACD/KOC (pH 5.5): 675.78
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.87
ACD/KOC (pH 7.4): 673.93
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 206.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 5.73E-007 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):  430.7
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -8.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.2352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8500
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0523 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.4
      Log Koc:  2.241 

 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 = 1.870 (BCF = 74.1)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.258E+007  hours   (1.358E+006 days)
    Half-Life from Model Lake : 3.555E+008  hours   (1.481E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000563        0.875        1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.595           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement