ChemSpider 2D Image | 1-(Tetrahydro-3-thiophenyl)methanamine | C5H11NS

1-(Tetrahydro-3-thiophenyl)methanamine

  • Molecular FormulaC5H11NS
  • Average mass117.213 Da
  • Monoisotopic mass117.061218 Da
  • ChemSpider ID15545819

More details:

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

1-(Tetrahydro-3-thiophenyl)methanamin [German] [ACD/IUPAC Name]
1-(Tetrahydro-3-thiophenyl)methanamine [ACD/IUPAC Name]
1-(Tétrahydro-3-thiophényl)méthanamine [French] [ACD/IUPAC Name]
3-Thiophenemethanamine, tetrahydro- [ACD/Index Name]
(tetrahydrothiophen-3-yl)methanamine
(thiolan-3-yl)methanamine
1-(thiolan-3-yl)methanamine
933701-07-6 [RN]
MFCD19667166
thiolan-3-ylmethanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 197.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±3.0 kJ/mol
    Flash Point: 73.2±19.8 °C
    Index of Refraction: 1.529
    Molar Refractivity: 34.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): -2.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 51 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 112.9±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.933  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.464e+005
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3381e+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 :   8.34E-008  atm-m3/mole
   Group Method:   8.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.840E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -5.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.4668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7188
 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):  113 Pa (0.848 mm Hg)
  Log Koa (Koawin est  ): 6.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-008 
       Octanol/air (Koa) model:  3.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.58E-007 
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  3.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0686 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.9
      Log Koc:  2.324 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.646E+004  hours   (3186 days)
    Half-Life from Model Lake : 8.342E+005  hours   (3.476E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.149           5.34         1000       
   Water     38.2            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 521 hr

    Click to predict properties on the Chemicalize site


    Advertisement