ChemSpider 2D Image | Suloctidil | C20H35NOS

Suloctidil

  • Molecular FormulaC20H35NOS
  • Average mass337.563 Da
  • Monoisotopic mass337.243927 Da
  • ChemSpider ID5161

More details:






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

(±)-Suloctidil
(aS)-4-[(1-Methylethyl)thio]-a-[(1R)-1-(octylamino)ethyl]benzenemethanol
(R*,R*)-4-(Isopropylthio)-α-(1-(octylamino)ethyl)benzyl alcohol
(R*,S*)-4-[(1-Methylethyl)thio]-a-[1-(octylamino)ethyl]benzenemethanol
1-(4-Isopropylthiophenyl)-2-n-octylaminopropanol
1-(4-Isopropylthiophenyl)-2-octylaminopropanol
1-[4-(Isopropylsulfanyl)phenyl]-2-(octylamino)-1-propanol [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phenyl]-2-(octylamino)-1-propanol [German] [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phényl]-2-(octylamino)-1-propanol [French] [ACD/IUPAC Name]
1-[4-(Isopropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_000364 [DBID]
KBio1_000364 [DBID]
KBio2_001625 [DBID]
KBio2_004193 [DBID]
KBio2_006761 [DBID]
KBio3_001934 [DBID]
KBioGR_001551 [DBID]
KBioSS_001625 [DBID]
MJF 12637 [DBID]
NINDS_000364 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2515 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 54063568; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 467.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.4±25.9 °C
Index of Refraction: 1.529
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 23.41
ACD/KOC (pH 5.5): 44.64
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 150.18
ACD/KOC (pH 7.4): 286.33
Polar Surface Area: 58 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 339.6±5.0 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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    MP  (exp database):  62.5 deg C
    Subcooled liquid VP: 3.99E-008 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):  1.166
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -8.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0078
   Biowin2 (Non-Linear Model)     :   0.9078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0117
 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):  5.32E-006 Pa (3.99E-008 mm Hg)
  Log Koa (Koawin est  ): 14.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  79.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.5098 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.325E+004
      Log Koc:  4.726 

 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 = 1.985 (BCF = 96.66)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+007  hours   (1.388E+006 days)
    Half-Life from Model Lake : 3.633E+008  hours   (1.514E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0015          1.79         1000       
   Water     8.39            360          1000       
   Soil      57.8            720          1000       
   Sediment  33.8            3.24e+003    0          
     Persistence Time: 1.13e+003 hr




                    

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