ChemSpider 2D Image | dimethylthiambutene | C14H17NS2

dimethylthiambutene

  • Molecular FormulaC14H17NS2
  • Average mass263.422 Da
  • Monoisotopic mass263.080231 Da
  • ChemSpider ID10218

More details:






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

3-Buten-2-amine, N,N-dimethyl-4,4-di-2-thienyl- [ACD/Index Name]
3-Dimethylamino-1,1-di(2'-thienyl)but-1-ene
524-84-5 [RN]
Aminobutene [Trade name]
dimethylthiambutene [BAN] [INN] [Wiki]
diméthylthiambutène [French] [INN]
Dimethylthiambutenum [Latin] [INN]
dimetiltiambuteno [Spanish] [INN]
Kobaton [Trade name]
N,N-Dimethyl-4,4-di(2-thienyl)-3-buten-2-amin [German] [ACD/IUPAC Name]
More...

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

NIH 4542 [DBID]
BRN 0084891 [DBID]
DEA No. 9619 [DBID]
  • Miscellaneous
    • Chemical Class:

      <element>N</element>,<element>N</element>-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under th e UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. ChEBI CHEBI:59781
  • Gas Chromatography
    • Retention Index (Kovats):

      1936 (estimated with error: 89) NIST Spectra mainlib_58689
    • Retention Index (Normal Alkane):

      1885 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 524845; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.6±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 22.54
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 243.98
ACD/KOC (pH 7.4): 1149.66
Polar Surface Area: 60 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 233.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  157.5 @ 3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  194.7
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.94 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 :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4169
   Biowin2 (Non-Linear Model)     :   0.0495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1503
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2894
 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):  0.0124 Pa (9.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.00054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00866 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.0414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5583 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.991E+004
      Log Koc:  4.601 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.521E+004  hours   (1050 days)
    Half-Life from Model Lake : 2.751E+005  hours   (1.146E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00664         0.149        1000       
   Water     18              900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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