ChemSpider 2D Image | N-DEETHYLDORZOLAMIDE | C8H12N2O4S3

N-DEETHYLDORZOLAMIDE

  • Molecular FormulaC8H12N2O4S3
  • Average mass296.387 Da
  • Monoisotopic mass295.995911 Da
  • ChemSpider ID2333672

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,6S) 7,7-Dioxyde de 4-amino-6-méthyl-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-2-sulfonamide [French] [ACD/IUPAC Name]
(4S,6S)-4-Amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamid-7,7-dioxid [German] [ACD/IUPAC Name]
(4S,6S)-4-Amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide [ACD/IUPAC Name]
154154-90-2 [RN]
4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-amino-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)- [ACD/Index Name]
N-DEETHYLDORZOLAMIDE
(4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide
(4S,6S)-4-amino-7,7-diketo-6-methyl-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide
(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
MFCD00870099
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F1043V1890 [DBID]
UNII:F1043V1890 [DBID]
UNII-F1043V1890 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 584.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 66.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.67
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.42
    Polar Surface Area: 165 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 188.8±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-007 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):  3.729e+004
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7766e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -12.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7909
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  0.329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4178 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462.8
      Log Koc:  2.665 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+011  hours   (8.955E+009 days)
    Half-Life from Model Lake : 2.345E+012  hours   (9.769E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.93e-007       3.98         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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