ChemSpider 2D Image | MFCD01210840 | C4H5NS

MFCD01210840

  • Molecular FormulaC4H5NS
  • Average mass99.154 Da
  • Monoisotopic mass99.014267 Da
  • ChemSpider ID87891

More details:

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

2-Aminothiophene
2-Thiophenamin [German] [ACD/IUPAC Name]
2-Thiophenamine [ACD/Index Name] [ACD/IUPAC Name]
2-Thiophénamine [French] [ACD/IUPAC Name]
616-46-6 [RN]
MFCD01210840
Thiophen-2-amin
Thiophen-2-amine
[616-46-6] [RN]
2-(1,3-Benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 118942 [DBID]
NSC118942 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 194.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.1±3.0 kJ/mol
    Flash Point: 71.4±19.8 °C
    Index of Refraction: 1.630
    Molar Refractivity: 28.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.63
    ACD/KOC (pH 5.5): 87.50
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.63
    ACD/KOC (pH 7.4): 87.58
    Polar Surface Area: 54 Å2
    Polarizability: 11.4±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 81.2±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.437  (Modified Grain method)
    Subcooled liquid VP: 0.442 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):  2.019e+004
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4666
   Biowin2 (Non-Linear Model)     :   0.4240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.2310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  58.9 Pa (0.442 mm Hg)
  Log Koa (Koawin est  ): 5.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-008 
       Octanol/air (Koa) model:  4.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-006 
       Mackay model           :  4.07E-006 
       Octanol/air (Koa) model:  3.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.28
      Log Koc:  1.385 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        567  hours   (23.63 days)
    Half-Life from Model Lake :       6269  hours   (261.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           1.28         1000       
   Water     45              360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 348 hr

    Click to predict properties on the Chemicalize site


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