ChemSpider 2D Image | rilmakalim | C21H23NO5S

rilmakalim

  • Molecular FormulaC21H23NO5S
  • Average mass401.476 Da
  • Monoisotopic mass401.129700 Da
  • ChemSpider ID59368

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S-trans)-1-(3,4-Dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2H-1-benzopyran-4-yl)-2-pyrrolidinone
1-[(3S,4R)-3-Hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[(3S,4R)-3-Hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[(3S,4R)-3-Hydroxy-2,2-diméthyl-6-(phénylsulfonyl)-3,4-dihydro-2H-chromén-4-yl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-[(3S,4R)-3-Hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-2-one
132014-21-2 [RN]
2-Pyrrolidinone, 1-[(3S,4R)-3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2H-1-benzopyran-4-yl]- [ACD/Index Name]
rilmakalim [INN]
rilmakalim [French] [INN]
rilmakalim [Spanish] [INN]
More...

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

47Y56T6LEI [DBID]
6817 [DBID]
HOE 234 [DBID]
UNII:47Y56T6LEI [DBID]
UNII-47Y56T6LEI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 327.5±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.00
ACD/KOC (pH 5.5): 377.97
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.00
ACD/KOC (pH 7.4): 377.97
Polar Surface Area: 92 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 301.0±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-015  (Modified Grain method)
    Subcooled liquid VP: 8.04E-013 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):  1095
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -15.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.0965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2189  (months      )
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1103
 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):  1.07E-010 Pa (8.04E-013 mm Hg)
  Log Koa (Koawin est  ): 16.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+004 
       Octanol/air (Koa) model:  2.96E+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 = 302.5491 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.454 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.497500 E-17 cm3/molecule-sec
      Half-Life =     0.176 Days (at 7E11 mol/cm3)
      Half-Life =      4.233 Hrs
   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    :  393.9
      Log Koc:  2.595 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+014  hours   (7.44E+012 days)
    Half-Life from Model Lake : 1.948E+015  hours   (8.116E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000137        0.707        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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