ChemSpider 2D Image | 2-Thenylamine, N,N-dimethyl- | C7H11NS

2-Thenylamine, N,N-dimethyl-

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID86391

More details:

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

247-410-8 [EINECS]
26019-17-0 [RN]
2-Thenylamine, N,N-dimethyl-
2-Thiophenemethanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-1-(2-thienyl)methanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-(2-thienyl)methanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-(2-thiényl)méthanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1-(thiophen-2-yl)methanamine
N,N-dimethyl-2-Thiophenemethanamine
[26019-17-0] [RN]
More...

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

283460_ALDRICH [DBID]
NCIOpen2_003534 [DBID]
NSC30255 [DBID]
NSC62158 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 177.0±0.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.3±3.0 kJ/mol
    Flash Point: 58.9±0.0 °C
    Index of Refraction: 1.540
    Molar Refractivity: 42.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -1.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.23
    Polar Surface Area: 31 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 135.5±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) =  1.57
    Log Kow (Exper. database match) =  1.67
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.359  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  77-78 @ 22 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.159e+004
       log Kow used: 1.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23018 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-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (exp database)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4750
   Biowin2 (Non-Linear Model)     :   0.2280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6915
 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):  43.7 Pa (0.328 mm Hg)
  Log Koa (Koawin est  ): 5.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-008 
       Octanol/air (Koa) model:  1.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-006 
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  1.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8964 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.4
      Log Koc:  2.531 

 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 = 0.586 (BCF = 3.854)
       log Kow used: 1.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      436.1  hours   (18.17 days)
    Half-Life from Model Lake :       4857  hours   (202.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           2.54         1000       
   Water     38.3            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 694 hr

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