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Search term: WOZJKNCFIBIRNS-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide | C13H13N3O3S

N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

  • Molecular FormulaC13H13N3O3S
  • Average mass291.326 Da
  • Monoisotopic mass291.067749 Da
  • ChemSpider ID2415282

More details:

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

3(2H)-Benzoxazolepropanamide, N-(4,5-dihydro-2-thiazolyl)-2-oxo- [ACD/Index Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamid [German] [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide [French] [ACD/IUPAC Name]
3-(2-oxo(3-hydrobenzoxazol-3-yl))-N-(1,3-thiazolin-2-yl)propanamide
851989-47-4 [RN]
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
N-(4,5-Dihydro-thiazol-2-yl)-3-(2-oxo-benzooxazol-3-yl)-propionamide
WOZJKNCFIBIRNS-UHFFFAOYSA-N

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

BAS 12945130 [DBID]
IFLab1_003101 [DBID]
MLS000045421 [DBID]
MLS000102037 [DBID]
SMR000016499 [DBID]
ZINC04143802 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 69.67
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 82.94
Polar Surface Area: 96 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 192.2±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  292.2
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8985
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3016
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  3.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9714 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.64
      Log Koc:  1.962 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+009  hours   (2.555E+008 days)
    Half-Life from Model Lake : 6.688E+010  hours   (2.787E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000139        5.04         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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