ChemSpider 2D Image | {8-[(3,4-Dimethylphenyl)sulfonyl][1,3]dioxolo[4,5-g]quinolin-7-yl}(4-methylphenyl)methanone | C26H21NO5S

{8-[(3,4-Dimethylphenyl)sulfonyl][1,3]dioxolo[4,5-g]quinolin-7-yl}(4-methylphenyl)methanone

  • Molecular FormulaC26H21NO5S
  • Average mass459.514 Da
  • Monoisotopic mass459.114044 Da
  • ChemSpider ID1609738

More details:

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

{8-[(3,4-Dimethylphenyl)sulfonyl][1,3]dioxolo[4,5-g]chinolin-7-yl}(4-methylphenyl)methanon [German] [ACD/IUPAC Name]
{8-[(3,4-Diméthylphényl)sulfonyl][1,3]dioxolo[4,5-g]quinoléin-7-yl}(4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
{8-[(3,4-Dimethylphenyl)sulfonyl][1,3]dioxolo[4,5-g]quinolin-7-yl}(4-methylphenyl)methanone [ACD/IUPAC Name]
Methanone, [8-[(3,4-dimethylphenyl)sulfonyl]-1,3-dioxolo[4,5-g]quinolin-7-yl](4-methylphenyl)- [ACD/Index Name]
(8-((3,4-dimethylphenyl)sulfonyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl)(p-tolyl)methanone
8-(3,4-dimethylbenzenesulfonyl)-7-(4-methylbenzoyl)-2H-[1,3]dioxolo[4,5-g]quinoline
866895-66-1 [RN]

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

ZINC02713729 [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: 717.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2636.15
ACD/KOC (pH 5.5): 9779.69
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2636.15
ACD/KOC (pH 7.4): 9779.71
Polar Surface Area: 91 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 343.3±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  0.03617
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25233 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3291
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1507
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1836
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 19.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  3.5E+006 
   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 =   8.6115 E-12 cm3/molecule-sec
      Half-Life =     1.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.854E+004
      Log Koc:  4.767 

 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 = 1.560 (BCF = 36.32)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.828E+013  hours   (2.845E+012 days)
    Half-Life from Model Lake : 7.449E+014  hours   (3.104E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       1.6e-006        29.8         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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