ChemSpider 2D Image | 3-(Methylamino)-1-(2-thienyl)-1-propanone | C8H11NOS

3-(Methylamino)-1-(2-thienyl)-1-propanone

  • Molecular FormulaC8H11NOS
  • Average mass169.244 Da
  • Monoisotopic mass169.056137 Da
  • ChemSpider ID8211438

More details:

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

1-Propanone, 3-(methylamino)-1-(2-thienyl)- [ACD/Index Name]
3-(Methylamino)-1-(2-thienyl)-1-propanon [German] [ACD/IUPAC Name]
3-(Methylamino)-1-(2-thienyl)-1-propanone [ACD/IUPAC Name]
3-(Méthylamino)-1-(2-thiényl)-1-propanone [French] [ACD/IUPAC Name]
[645411-16-1] [RN]
3-(methylamino)-1-(thiophen-2-yl)propan-1-one
645411-16-1 [RN]
667465-15-8 [RN]
MFCD19313475

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 287.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.4±21.8 °C
Index of Refraction: 1.537
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 57 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 152.3±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):  270.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00371  (Modified Grain method)
    Subcooled liquid VP: 0.00942 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):  9.198e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4926e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.7794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4836
   Biowin6 (MITI Non-Linear Model):   0.3607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3076
 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):  1.26 Pa (0.00942 mm Hg)
  Log Koa (Koawin est  ): 8.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  3.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.63E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6901 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.92
      Log Koc:  1.968 

 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:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.76E+005  hours   (1.984E+004 days)
    Half-Life from Model Lake : 5.193E+006  hours   (2.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.0321          2.38         1000       
   Water     35.6            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 569 hr

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