ChemSpider 2D Image | (4S,5R)-4-Isobutyl-5-phenyl-3-[3-(1-piperidinyl)propyl]-1,3-oxazolidin-2-one | C21H32N2O2

(4S,5R)-4-Isobutyl-5-phenyl-3-[3-(1-piperidinyl)propyl]-1,3-oxazolidin-2-one

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID113973

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-4-Isobutyl-5-phenyl-3-[3-(1-piperidinyl)propyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S,5R)-4-Isobutyl-5-phenyl-3-[3-(1-piperidinyl)propyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S,5R)-4-Isobutyl-5-phényl-3-[3-(1-pipéridinyl)propyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-[3-(1-piperidinyl)propyl]-, (4S,5R)- [ACD/Index Name]
(4S-cis)-4-(2-Methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-2-oxazolidinone
104527-96-0 [RN]
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4S-cis)-
MLV 3076; (4S-CIS)-4-(2-METHYLPROPYL)-5-PHENYL-3-(3-(PIPERIDIN-1-YL)PROPYL)-2-OXAZOLIDINONE

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

MLV 3076 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 43.04
Polar Surface Area: 33 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 330.1±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  2.221
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.424 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 :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5859
   Biowin2 (Non-Linear Model)     :   0.2146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1508
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2463
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  56.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1987 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.734E+005
      Log Koc:  5.437 

 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 = 3.345 (BCF = 2215)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.719E+007  hours   (2.383E+006 days)
    Half-Life from Model Lake : 6.239E+008  hours   (2.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000309        1.77         1000       
   Water     5.14            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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