ChemSpider 2D Image | tibalosin | C21H27NOS

tibalosin

  • Molecular FormulaC21H27NOS
  • Average mass341.510 Da
  • Monoisotopic mass341.181335 Da
  • ChemSpider ID143105

More details:

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

(±)-erythro-2,3-Dihydro-α-(1-((4-phenylbutyl)amino)ethyl)benzo(b)thiophene-5-methanol
1-(2,3-dihydro-1-benzothien-5-yl)-2-[(4-phenylbutyl)amino]-1-propanol
1-(2,3-Dihydro-1-benzothiophen-5-yl)-2-[(4-phenylbutyl)amino]-1-propanol [ACD/IUPAC Name]
1-(2,3-Dihydro-1-benzothiophen-5-yl)-2-[(4-phenylbutyl)amino]-1-propanol [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1-benzothiophén-5-yl)-2-[(4-phénylbutyl)amino]-1-propanol [French] [ACD/IUPAC Name]
Benzo(b)thiophene-5-methanol, 2,3-dihydro-α-(1-((4-phenylbutyl)amino)ethyl)-, (R*,S*)-(±)-
Benzo[b]thiophene-5-methanol, 2,3-dihydro-α-[1-[(4-phenylbutyl)amino]ethyl]- [ACD/Index Name]
Cp-804S/t
MFCD00865828
tibalosin [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 525.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.7±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 9.41
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 26.70
ACD/KOC (pH 7.4): 96.54
Polar Surface Area: 58 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 301.5±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-009 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):  4.642
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7682 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 :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1349
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1029
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  2.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2546 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.249E+005
      Log Koc:  5.097 

 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 = 2.423 (BCF = 264.8)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.664E+009  hours   (1.943E+008 days)
    Half-Life from Model Lake : 5.088E+010  hours   (2.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000521        1.86         1000       
   Water     8.63            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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