ChemSpider 2D Image | 3-Thietanamine | C3H7NS

3-Thietanamine

  • Molecular FormulaC3H7NS
  • Average mass89.159 Da
  • Monoisotopic mass89.029922 Da
  • ChemSpider ID13255840

More details:

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

3-Thietanamin [German] [ACD/IUPAC Name]
3-Thietanamine [ACD/Index Name] [ACD/IUPAC Name]
3-Thiétanamine [French] [ACD/IUPAC Name]
128861-76-7 [RN]
3-aminothietane
ACMC-20egvv
AKOS006351655
CTK0H3881
GNWIATZLVXZUEL-UHFFFAOYSA-N
MFCD19216509
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 148.5±33.0 °C at 760 mmHg
    Vapour Pressure: 4.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.5±3.0 kJ/mol
    Flash Point: 43.6±25.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 25.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.40
    ACD/LogD (pH 5.5): -1.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.19
    Polar Surface Area: 51 Å2
    Polarizability: 10.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 78.0±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.508e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.244E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -5.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8589
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5321
   Biowin6 (MITI Non-Linear Model):   0.5027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8128
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  969 Pa (7.27 mm Hg)
  Log Koa (Koawin est  ): 5.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-009 
       Octanol/air (Koa) model:  7.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  5.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3609 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.18
      Log Koc:  1.772 

 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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+004  hours   (487 days)
    Half-Life from Model Lake : 1.276E+005  hours   (5316 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       0.52            7.26         1000       
   Water     43.5            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 424 hr

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