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ChemSpider 2D Image | 4,5-Dihydro-2-thiophenamine | C4H7NS

4,5-Dihydro-2-thiophenamine

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID8305425

More details:

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

2-Thiophenamine, 4,5-dihydro- [ACD/Index Name]
4,5-Dihydro-2-thiophenamin [German] [ACD/IUPAC Name]
4,5-Dihydro-2-thiophenamine [ACD/IUPAC Name]
4,5-Dihydro-2-thiophénamine [French] [ACD/IUPAC Name]
"4,5-DIHYDROTHIOPHEN-2-AMINE"|"4,5-DIHYDROTHIOPHEN-2-AMINE"
1,3-Thiazolidin-2-imine [ACD/IUPAC Name]
1779-81-3 [RN]
2-Amino-2-thiazoline
4,5-Dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
Aminothiolen

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 216.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±3.0 kJ/mol
    Flash Point: 84.5±24.6 °C
    Index of Refraction: 1.600
    Molar Refractivity: 29.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.68
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.57
    ACD/KOC (pH 7.4): 47.67
    Polar Surface Area: 51 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 87.1±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.749e+005
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0711e+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 :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -2.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4901
   Biowin6 (MITI Non-Linear Model):   0.4556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6998
 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):  221 Pa (1.66 mm Hg)
  Log Koa (Koawin est  ): 2.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  1.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-007 
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  9.06E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3102 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 7.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.2
      Log Koc:  2.038 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000153 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.875  hours
    Half-Life from Model Lake :      137.5  hours   (5.73 days)

 Removal In Wastewater Treatment:
    Total removal:               8.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                7.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22            2.79         1000       
   Water     53.1            360          1000       
   Soil      45.6            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 194 hr

    Click to predict properties on the Chemicalize site


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