ChemSpider 2D Image | 2-Methoxy-3-thiophenamine | C5H7NOS

2-Methoxy-3-thiophenamine

  • Molecular FormulaC5H7NOS
  • Average mass129.180 Da
  • Monoisotopic mass129.024841 Da
  • ChemSpider ID15216384

More details:

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

1287217-56-4 [RN]
2-Methoxy-3-thiophenamin [German] [ACD/IUPAC Name]
2-Methoxy-3-thiophenamine [ACD/IUPAC Name]
2-Méthoxy-3-thiophénamine [French] [ACD/IUPAC Name]
3-Thiophenamine, 2-methoxy- [ACD/Index Name]
2-Methoxythien-3-ylamine
2-Methoxythiophen-3-amine
3-Amino-2-methoxythiophene
3-Amino-2-methoxythiophene|2-Methoxythiophen-3-amine
MFCD16622226 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 266.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.2±21.8 °C
    Index of Refraction: 1.591
    Molar Refractivity: 35.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.46
    ACD/KOC (pH 5.5): 83.46
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.63
    ACD/KOC (pH 7.4): 87.60
    Polar Surface Area: 63 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 105.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0388  (Modified Grain method)
    Subcooled liquid VP: 0.0624 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):  1.356e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30624 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 :   6.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.864E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5842
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.3000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  8.32 Pa (0.0624 mm Hg)
  Log Koa (Koawin est  ): 6.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-007 
       Octanol/air (Koa) model:  9.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  7.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.64
      Log Koc:  1.247 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+004  hours   (453.1 days)
    Half-Life from Model Lake : 1.187E+005  hours   (4947 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0945          1.28         1000       
   Water     48.3            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 635 hr

    Click to predict properties on the Chemicalize site


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