ChemSpider 2D Image | 4-[(3-Pyridinylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide | C10H14N2O3S

4-[(3-Pyridinylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC10H14N2O3S
  • Average mass242.295 Da
  • Monoisotopic mass242.072510 Da
  • ChemSpider ID565878

More details:

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

1,1-Dioxyde de 4-[(3-pyridinylméthyl)amino]tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-Thiopheneol, tetrahydro-4-[(3-pyridinylmethyl)amino]-, 1,1-dioxide [ACD/Index Name]
4-[(3-Pyridinylmethyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-[(3-Pyridinylmethyl)amino]tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
4-[(Pyridin-3-ylmethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide
453577-52-1 [RN]
1,1-dioxo-4-(pyridin-3-ylmethylamino)thiolan-3-ol
1,1-Dioxo-4-[(pyridin-3-ylmethyl)-amino]-
1,1-Dioxo-4-[(pyridin-3-ylmethyl)-amino]-tetrahydro-1λ*6*-thiophen-3-ol
1,1-Dioxo-4-[(pyridin-3-ylmethyl)-amino]-tetrahydrothiophen-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03013071 [DBID]
MLS000027790 [DBID]
SMR000011752 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 59.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.55
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.13
    ACD/LogD (pH 7.4): -0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.07
    Polar Surface Area: 88 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 172.6±5.0 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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1e+006
       log Kow used: -2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -15.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.5393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2370
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2591 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.72
      Log Koc:  1.885 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+014  hours   (8.977E+012 days)
    Half-Life from Model Lake :  2.35E+015  hours   (9.793E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.59e-010       2.37         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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