ChemSpider 2D Image | 2-Methyl-1-[(2-{[2-methyl-2-(2-propyn-1-ylsulfanyl)propyl]amino}phenyl)amino]-2-propanethiol | C17H26N2S2

2-Methyl-1-[(2-{[2-methyl-2-(2-propyn-1-ylsulfanyl)propyl]amino}phenyl)amino]-2-propanethiol

  • Molecular FormulaC17H26N2S2
  • Average mass322.532 Da
  • Monoisotopic mass322.153748 Da
  • ChemSpider ID169735

More details:

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

2-Methyl-1-[(2-{[2-methyl-2-(2-propin-1-ylsulfanyl)propyl]amino}phenyl)amino]-2-propanthiol [German] [ACD/IUPAC Name]
2-Methyl-1-[(2-{[2-methyl-2-(2-propyn-1-ylsulfanyl)propyl]amino}phenyl)amino]-2-propanethiol [ACD/IUPAC Name]
2-Méthyl-1-[(2-{[2-méthyl-2-(2-propyn-1-ylsulfanyl)propyl]amino}phényl)amino]-2-propanethiol [French] [ACD/IUPAC Name]
2-Propanethiol, 2-methyl-1-[[2-[[2-methyl-2-(2-propyn-1-ylthio)propyl]amino]phenyl]amino]- [ACD/Index Name]
135937-66-5 [RN]
2-METHYL-1-[[2-[(2-METHYL-2-PROP-2-YNYLSULFANYL-PROPYL)AMINO]PHENYL]AMINO]PROPANE-2-THIOL
2-Methyl-1-[2-[(2-methyl-2-prop-2-ynylsulfanylpropyl)amino]anilino]propane-2-thiol
2-Propanethiol,2-methyl-1-[[2-[[2-methyl-2-(2-propyn-1-ylthio)propyl]amino]phenyl]amino]-
T691
Tc-99m-T691
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T 691 [DBID]
T-691 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 112.23
ACD/KOC (pH 5.5): 480.22
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1358.76
ACD/KOC (pH 7.4): 5813.94
Polar Surface Area: 88 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 288.8±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-006 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):  2.257
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2414
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7923  (months      )
   Biowin4 (Primary Survey Model) :   2.8588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2448
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0101
 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):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4099 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.94E+004
      Log Koc:  4.774 

 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 = 2.549 (BCF = 353.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.153E+008  hours   (2.98E+007 days)
    Half-Life from Model Lake : 7.803E+009  hours   (3.251E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       8.29e-006       1.83         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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