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Search term: ISZCOYNVAICHNE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-tert-Butyl-5,8-dihydroxy-3,4-dihydro-1(2H)-naphthalenone | C14H18O3

7-tert-Butyl-5,8-dihydroxy-3,4-dihydro-1(2H)-naphthalenone

  • Molecular FormulaC14H18O3
  • Average mass234.291 Da
  • Monoisotopic mass234.125595 Da
  • ChemSpider ID320971

More details:

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

1(2H)-Naphthalenone, 7-(1,1-dimethylethyl)-3,4-dihydro-5,8-dihydroxy- [ACD/Index Name]
5,8-Dihydroxy-7-(2-méthyl-2-propanyl)-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
5,8-Dihydroxy-7-(2-methyl-2-propanyl)-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
5,8-Dihydroxy-7-(2-methyl-2-propanyl)-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
7-tert-Butyl-5,8-dihydroxy-3,4-dihydro-1(2H)-naphthalenone

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

AIDS131822 [DBID]
AIDS-131822 [DBID]
NCI60_007515 [DBID]
NSC624773 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.3±25.2 °C
Index of Refraction: 1.580
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 634.90
ACD/KOC (pH 5.5): 3529.98
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 633.24
ACD/KOC (pH 7.4): 3520.77
Polar Surface Area: 58 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 196.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  22.18
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4718.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-010  atm-m3/mole
   Group Method:   6.89E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7452
   Biowin2 (Non-Linear Model)     :   0.4750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.1821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4246
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2300 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3420
      Log Koc:  3.534 

 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 = 1.341 (BCF = 21.92)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.019E+006  hours   (1.674E+005 days)
    Half-Life from Model Lake : 4.384E+007  hours   (1.827E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00231         7.73         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.31            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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