ChemSpider 2D Image | Diethylthiambutene | C16H21NS2

Diethylthiambutene

  • Molecular FormulaC16H21NS2
  • Average mass291.475 Da
  • Monoisotopic mass291.111542 Da
  • ChemSpider ID6572

More details:



Featured data source



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

Diethylthiambutene [INN] [Wiki]
205-050-9 [EINECS]
3-Buten-2-amine, N,N-diethyl-4,4-di-2-thienyl- [ACD/Index Name]
3-Diethylamino-1,1-di(2'-thienyl)but-1-ene
86-14-6 [RN]
diethylthiambutenum [Latin] [INN]
dietiltiambuteno [Spanish] [INN]
N,N-Diethyl-4,4-di(2-thienyl)-3-buten-2-amin [German] [ACD/IUPAC Name]
N,N-Diethyl-4,4-di(2-thienyl)-3-buten-2-amine [ACD/IUPAC Name]
N,N-Diéthyl-4,4-di(2-thiényl)-3-butén-2-amine [French] [ACD/IUPAC Name]
More...

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

NIH 4185 [DBID]
BRN 0086002 [DBID]
DEA No. 9616 [DBID]
NIH-4185 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.4±27.9 °C
Index of Refraction: 1.582
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 14.79
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 104.45
ACD/KOC (pH 7.4): 343.96
Polar Surface Area: 60 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 266.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    BP  (exp database):  125 @ 0.03 mm Hg deg C
    Subcooled liquid VP: 2.59E-005 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):  19.51
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.615 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 :   6.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -5.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4035
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1349
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2375
 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):  0.00345 Pa (2.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.00299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0304 
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7356 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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): 0.0477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+005
      Log Koc:  5.173 

 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 = 2.777 (BCF = 598.4)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+004  hours   (627.3 days)
    Half-Life from Model Lake : 1.644E+005  hours   (6849 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00591         0.148        1000       
   Water     15.1            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement