ChemSpider 2D Image | Repinotan | C21H24N2O4S

Repinotan

  • Molecular FormulaC21H24N2O4S
  • Average mass400.491 Da
  • Monoisotopic mass400.145691 Da
  • ChemSpider ID172029
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

1,1-Dioxyde de 2-(4-{[(2R)-3,4-dihydro-2H-chromén-2-ylméthyl]amino}butyl)-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-[4-[[[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl]amino]butyl]-, 1,1-dioxide [ACD/Index Name]
144980-29-0 [RN]
2-(4-{[(2R)-3,4-Dihydro-2H-chromen-2-ylmethyl]amino}butyl)-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-(4-{[(2R)-3,4-Dihydro-2H-chromen-2-ylmethyl]amino}butyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
7600
repinotán [Spanish] [INN]
répinotan [French] [INN]
repinotanum [Latin] [INN]
More...

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

05PB82Z52L [DBID]
BAYx3702 [DBID]
UNII:05PB82Z52L [DBID]
UNII-05PB82Z52L [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.4±30.7 °C
Index of Refraction: 1.604
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 16.30
Polar Surface Area: 84 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 311.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  0.1824
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27091 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.363E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.7785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2056  (months      )
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3555
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 16.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  5.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9486 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.289E+004
      Log Koc:  4.723 

 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 = 2.159 (BCF = 144.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.211E+011  hours   (9.211E+009 days)
    Half-Life from Model Lake : 2.412E+012  hours   (1.005E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       9.66e-005       1.67         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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