ChemSpider 2D Image | (R)-osutidine | C19H28N4O5S2

(R)-osutidine

  • Molecular FormulaC19H28N4O5S2
  • Average mass456.579 Da
  • Monoisotopic mass456.150116 Da
  • ChemSpider ID391972

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-osutidine
Methanesulfonamide, N-[(1E)-[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino][[2-[[[5-[(methylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]methylene]- [ACD/Index Name]
N-[(E)-{[(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl]amino}({2-[({5-[(methylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}amino)methylen]methansulfonamid [German] [ACD/IUPAC Name]
N-[(E)-{[(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl]amino}({2-[({5-[(methylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}amino)methylene]methanesulfonamide [ACD/IUPAC Name]
N-[(E)-{[(2R)-2-Hydroxy-2-(4-hydroxyphényl)éthyl]amino}({2-[({5-[(méthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}amino)méthylène]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[(E)-{[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}({2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)methylidene]methanesulfonamide
osutidine [INN]
123280-14-8 [RN]
140695-21-2 [RN]
2-[(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine
More...

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

D01193 [DBID]
T 593 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.0±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 170 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 334.2±7.0 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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-017  (Modified Grain method)
    Subcooled liquid VP: 4.38E-014 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):  1083
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.348E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -24.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.4162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3103
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5915
 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):  5.84E-012 Pa (4.38E-014 mm Hg)
  Log Koa (Koawin est  ): 25.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+005 
       Octanol/air (Koa) model:  4.62E+012 
   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 = 338.1344 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.775 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.471E+005
      Log Koc:  5.168 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  8E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+023  hours   (6.516E+021 days)
    Half-Life from Model Lake : 1.706E+024  hours   (7.108E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.01e-012       0.759        1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement