ChemSpider 2D Image | tisocromide | C19H30N2O6S

tisocromide

  • Molecular FormulaC19H30N2O6S
  • Average mass414.516 Da
  • Monoisotopic mass414.182465 Da
  • ChemSpider ID59208

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

1,1-Dioxyde de N-[4-(diméthylamino)-4-méthyl-2-pentanyl]-6,7-diméthoxy-3,4-dihydro-2,1-benzoxathiine-3-carboxamide [French] [ACD/IUPAC Name]
2,1-Benzoxathiin-3-carboxamide, N-[3-(dimethylamino)-1,3-dimethylbutyl]-3,4-dihydro-6,7-dimethoxy-, 1,1-dioxide [ACD/Index Name]
35423-51-9 [RN]
ELK0X0H412
N-[4-(Dimethylamino)-4-methyl-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2,1-benzoxathiin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)-4-methyl-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2,1-benzoxathiine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
N-[4-(Dimethylamino)-4-methylpentan-2-yl]-6,7-dimethoxy-3,4-dihydro-2,1-benzoxathiine-3-carboxamide 1,1-dioxide
tisocromide [INN]
UNII:ELK0X0H412
N-(3-(Dimethylamino)-1,3-dimethylbutyl)-3,4-dihydro-6,7-dimethoxy-2,1-benzoxathiin-3-carboxamide 1,1-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3241 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
Polar Surface Area: 103 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 345.2±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  446.6
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1242.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -15.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.7194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5709  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7549
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  6.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1644 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9819
      Log Koc:  3.992 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+014  hours   (7.503E+012 days)
    Half-Life from Model Lake : 1.964E+015  hours   (8.185E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.01e-008       2.51         1000       
   Water     48.7            4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.65e+003 hr

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