Found 384 results

Search term: MF = 'C_{11}H_{12}O_{5}S'
ChemSpider 2D Image | 6,7-Dimethoxy-3-methyl-2,1-benzoxathiine 1,1-dioxide | C11H12O5S

6,7-Dimethoxy-3-methyl-2,1-benzoxathiine 1,1-dioxide

  • Molecular FormulaC11H12O5S
  • Average mass256.275 Da
  • Monoisotopic mass256.040558 Da
  • ChemSpider ID1463233

More details:

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

1,1-Dioxyde de 6,7-diméthoxy-3-méthyl-2,1-benzoxathiine [French] [ACD/IUPAC Name]
2,1-Benzoxathiin, 6,7-dimethoxy-3-methyl-, 1,1-dioxide [ACD/Index Name]
6,7-Dimethoxy-3-methyl-2,1-benzoxathiin-1,1-dioxid [German] [ACD/IUPAC Name]
6,7-Dimethoxy-3-methyl-2,1-benzoxathiine 1,1-dioxide [ACD/IUPAC Name]
6,7-Dimethoxy-3-methyl-benzo[c][1,2]oxathiine 1,1-dioxide
201416-31-1 [RN]
6,7-dimethoxy-3-methyl-2,1
6,7-dimethoxy-3-methylbenzo[c][1,2]oxathiine 1,1-dioxide

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

BAS 00834839 [DBID]
BIM-0029864.P001 [DBID]
CBMicro_029816 [DBID]
ZINC02274750 [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: 413.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 203.9±28.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 61.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.38
    ACD/KOC (pH 5.5): 222.77
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.38
    ACD/KOC (pH 7.4): 222.77
    Polar Surface Area: 70 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 193.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  1594
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.791E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8894
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3640
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 7.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  2.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.00172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4341 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.389 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
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.9
      Log Koc:  2.678 

 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 = 0.325 (BCF = 2.112)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+005  hours   (6542 days)
    Half-Life from Model Lake : 1.713E+006  hours   (7.137E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0393          1.17         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0923          8.1e+003     0          
     Persistence Time: 854 hr

    Click to predict properties on the Chemicalize site


    Advertisement