ChemSpider 2D Image | 7-Hydroxy-2-naphthyl 4-(2-methyl-2-propanyl)benzenesulfonate | C20H20O4S

7-Hydroxy-2-naphthyl 4-(2-methyl-2-propanyl)benzenesulfonate

  • Molecular FormulaC20H20O4S
  • Average mass356.435 Da
  • Monoisotopic mass356.108215 Da
  • ChemSpider ID1373391

More details:

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

4-(2-Méthyl-2-propanyl)benzènesulfonate de 7-hydroxy-2-naphtyle [French] [ACD/IUPAC Name]
7-Hydroxy-2-naphthyl 4-(2-methyl-2-propanyl)benzenesulfonate [ACD/IUPAC Name]
7-Hydroxy-2-naphthyl-4-(2-methyl-2-propanyl)benzolsulfonat [German] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-(1,1-dimethylethyl)-, 7-hydroxy-2-naphthalenyl ester [ACD/Index Name]
(7-hydroxynaphthalen-2-yl) 4-tert-butylbenzenesulfonate
723289-93-8 [RN]
7-hydroxy-2-naphthyl 4-tert-butylbenzenesulfonate
7-hydroxynaphthalen-2-yl 4-(tert-butyl)benzenesulfonate
AC1LWK53
AGN-PC-0K8OAY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/43024703 [DBID]
ZINC02069686 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 278.6±27.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3638.34
    ACD/KOC (pH 5.5): 12315.57
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3561.18
    ACD/KOC (pH 7.4): 12054.39
    Polar Surface Area: 72 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 282.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  0.4071
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1330
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6104
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 15.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5603 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.266E+005
      Log Koc:  5.917 

 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 = 3.559 (BCF = 3621)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+008  hours   (5.897E+006 days)
    Half-Life from Model Lake : 1.544E+009  hours   (6.433E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0115          1.27         1000       
   Water     5.93            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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