ChemSpider 2D Image | 4991W93 | C18H23N3O2

4991W93

  • Molecular FormulaC18H23N3O2
  • Average mass313.394 Da
  • Monoisotopic mass313.179016 Da
  • ChemSpider ID19488942

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S)-4-({3-[trans-3-(Dimethylamino)cyclobutyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S)-4-({3-[trans-3-(Dimethylamino)cyclobutyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S)-4-({3-[trans-3-(Diméthylamino)cyclobutyl]-1H-indol-5-yl}méthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
171549-56-7 [RN]
2-Oxazolidinone, 4-[[3-[trans-3-(dimethylamino)cyclobutyl]-1H-indol-5-yl]methyl]-, (4S)- [ACD/Index Name]
4991W93
EP9X802T0C
UNII:EP9X802T0C
UNII-EP9X802T0C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 57 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 248.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  287.3
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.1823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.1641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2962
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2639
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  1.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.2516 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.735 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.016E+004
      Log Koc:  4.305 

 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 = 1.608 (BCF = 40.58)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+012  hours   (1.134E+011 days)
    Half-Life from Model Lake : 2.968E+013  hours   (1.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       8.74e-008       0.858        1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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