ChemSpider 2D Image | Meticrane | C10H13NO4S2

Meticrane

  • Molecular FormulaC10H13NO4S2
  • Average mass275.345 Da
  • Monoisotopic mass275.028595 Da
  • ChemSpider ID4021

More details:






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

1,1-Dioxyde de 6-méthyl-7-thiochromanesulfonamide [French] [ACD/IUPAC Name]
1084-65-7 [RN]
2133
214-112-4 [EINECS]
2H-1-Benzothiopyran-7-sulfonamide, 3,4-dihydro-6-methyl-, 1,1-dioxide [ACD/Index Name]
6-Methyl-7-sulfamoylthiochroman 1,1-Dioxide
6-Methyl-7-thiochromanesulfonamide 1,1-dioxide [ACD/IUPAC Name]
6-Methyl-7-thiochromansulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Methylthiochromane-7-sulfonamide 1,1-dioxide
I7EKN1924Q
More...

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

AIDS001602 [DBID]
AIDS-001602 [DBID]
D01605 [DBID]
M6902_SIGMA [DBID]
NCGC00016561-01 [DBID]
Prestwick_881 [DBID]
Prestwick0_000011 [DBID]
Prestwick1_000011 [DBID]
SD 17102 [DBID]
SPBio_001962 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 549.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.9±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 64.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.76
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.53
Polar Surface Area: 111 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 188.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    MP  (exp database):  236.5 deg C
    Subcooled liquid VP: 1.26E-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):  126.3
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5490.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -8.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.5629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0653
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0884
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 9.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2368 E-12 cm3/molecule-sec
      Half-Life =     0.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  678.9
      Log Koc:  2.832 

 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 = 0.273 (BCF = 1.874)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+007  hours   (5.808E+005 days)
    Half-Life from Model Lake : 1.521E+008  hours   (6.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00413         21           1000       
   Water     37.2            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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