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Search term: MF = 'C_{21}H_{18}O_{3}S'
ChemSpider 2D Image | 4-(3,4-Dimethylphenyl)-5-hydroxy-7,8-dimethylnaphtho[2,1-d][1,3]oxathiol-2-one | C21H18O3S

4-(3,4-Dimethylphenyl)-5-hydroxy-7,8-dimethylnaphtho[2,1-d][1,3]oxathiol-2-one

  • Molecular FormulaC21H18O3S
  • Average mass350.431 Da
  • Monoisotopic mass350.097656 Da
  • ChemSpider ID1519053

More details:

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

4-(3,4-Dimethylphenyl)-5-hydroxy-7,8-dimethylnaphtho[2,1-d][1,3]oxathiol-2-on [German] [ACD/IUPAC Name]
4-(3,4-Dimethylphenyl)-5-hydroxy-7,8-dimethylnaphtho[2,1-d][1,3]oxathiol-2-one [ACD/IUPAC Name]
4-(3,4-Diméthylphényl)-5-hydroxy-7,8-diméthylnaphto[2,1-d][1,3]oxathiol-2-one [French] [ACD/IUPAC Name]
Naphth[2,1-d]-1,3-oxathiol-2-one, 4-(3,4-dimethylphenyl)-5-hydroxy-7,8-dimethyl- [ACD/Index Name]
4-(3,4-dimethylphenyl)-5-hydroxy-7,8-dimethylbenzo[g][1,3]benzoxathiol-2-one
638143-30-3 [RN]

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

ZINC02405385 [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: 543.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 282.2±32.9 °C
    Index of Refraction: 1.691
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11331.26
    ACD/KOC (pH 5.5): 27752.04
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9288.61
    ACD/KOC (pH 7.4): 22749.27
    Polar Surface Area: 72 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 268.5±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  0.03682
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.813E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -8.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9152
   Biowin2 (Non-Linear Model)     :   0.7772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1817  (months      )
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0592
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0474
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 15.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5116 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.385E+005
      Log Koc:  5.731 

 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 = 4.533 (BCF = 3.408e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+007  hours   (5.329E+005 days)
    Half-Life from Model Lake : 1.395E+008  hours   (5.813E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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          1.75         1000       
   Water     1.66            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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