ChemSpider 2D Image | tinofedrine | C20H21NOS2

tinofedrine

  • Molecular FormulaC20H21NOS2
  • Average mass355.517 Da
  • Monoisotopic mass355.106445 Da
  • ChemSpider ID2298059

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-(R)-α-((S)-1-((3,3-Di-3-thienylallyl)amino)ethyl)benzyl alcohol
(1R,2S)-2-{[3,3-Di(3-thienyl)-2-propen-1-yl]amino}-1-phenyl-1-propanol [ACD/IUPAC Name]
(1R,2S)-2-{[3,3-Di(3-thienyl)-2-propen-1-yl]amino}-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
(1R,2S)-2-{[3,3-Di(3-thiényl)-2-propén-1-yl]amino}-1-phényl-1-propanol [French] [ACD/IUPAC Name]
(1R,2S)-2-{[3,3-Di(3-thienyl)prop-2-en-1-yl]amino}-1-phenylpropan-1-ol
(R)-a-((S)-1-((3,3-Di-3-thienylallyl)amino)ethyl)benzyl alcohol
266-477-4 [EINECS]
50776-39-1 [RN]
66788-41-8 [RN]
Benzenemethanol, α-[(1S)-1-[(3,3-di-3-thienyl-2-propen-1-yl)amino]ethyl]-, (αR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3666 [DBID]
D 8955 [DBID]
D-8955 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.7±29.8 °C
Index of Refraction: 1.638
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 8.38
ACD/KOC (pH 5.5): 37.27
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 410.90
ACD/KOC (pH 7.4): 1827.41
Polar Surface Area: 89 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 293.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.86E-010 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):  35.93
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0189
   Biowin2 (Non-Linear Model)     :   0.8794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  7.81E-008 Pa (5.86E-010 mm Hg)
  Log Koa (Koawin est  ): 15.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.4 
       Octanol/air (Koa) model:  513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9822 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.275E+005
      Log Koc:  5.106 

 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 = 1.545 (BCF = 35.1)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+010  hours   (6.835E+008 days)
    Half-Life from Model Lake : 1.789E+011  hours   (7.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000871        0.147        1000       
   Water     12.1            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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