ChemSpider 2D Image | UIC-1005 | C14H15NO3

UIC-1005

  • Molecular FormulaC14H15NO3
  • Average mass245.274 Da
  • Monoisotopic mass245.105194 Da
  • ChemSpider ID4642909

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-3-[(E)-1-Oxo-2-butenyl]-4-(phenylmethyl)-2-oxazolidinone
(4S)-3-[(E)-But-2-enoyl]-4-benzyl-2-oxazolidinone
(4S)-4-Benzyl-3-[(2E)-2-butenoyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S)-4-Benzyl-3-[(2E)-2-butenoyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S)-4-Benzyl-3-[(2E)-2-butenoyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(4S)-4-BENZYL-3-[(2E)-BUT-2-ENOYL]-1,3-OXAZOLIDIN-2-ONE
(E/Z)-Locostatin
(N-Crotonyl)-(4S)-benzyl-2-oxazolidinone
(S)-(+)-4-Benzyl-3-crotonyl-2-oxazolidinone
(S)-4-Benzyl-3-(but-2-enoyl)oxazolidin-2-one
More...

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

535176_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02562269 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.1±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.89
ACD/KOC (pH 5.5): 263.22
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.89
ACD/KOC (pH 7.4): 263.22
Polar Surface Area: 47 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 203.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-006 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):  144.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.075 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8135
   Biowin2 (Non-Linear Model)     :   0.8701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0128
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1481
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 8.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8006 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.4606 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1993
      Log Koc:  3.299 

 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 = 1.319 (BCF = 20.84)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.27E+004  hours   (2196 days)
    Half-Life from Model Lake :  5.75E+005  hours   (2.396E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.111           5.69         1000       
   Water     17.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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