ChemSpider 2D Image | N-Allyl-4-(phenylsulfonyl)-2-(2-thienyl)-1,3-oxazol-5-amine | C16H14N2O3S2

N-Allyl-4-(phenylsulfonyl)-2-(2-thienyl)-1,3-oxazol-5-amine

  • Molecular FormulaC16H14N2O3S2
  • Average mass346.424 Da
  • Monoisotopic mass346.044586 Da
  • ChemSpider ID1659409

More details:

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

5-Oxazolamine, 4-(phenylsulfonyl)-N-2-propen-1-yl-2-(2-thienyl)- [ACD/Index Name]
N-Allyl-4-(phenylsulfonyl)-2-(2-thienyl)-1,3-oxazol-5-amin [German] [ACD/IUPAC Name]
N-Allyl-4-(phenylsulfonyl)-2-(2-thienyl)-1,3-oxazol-5-amine [ACD/IUPAC Name]
N-Allyl-4-(phénylsulfonyl)-2-(2-thiényl)-1,3-oxazol-5-amine [French] [ACD/IUPAC Name]
4-(benzenesulfonyl)-N-(prop-2-en-1-yl)-2-(thiophen-2-yl)-1,3-oxazol-5-amine
4-(benzenesulfonyl)-N-prop-2-enyl-2-thiophen-2-yl-1,3-oxazol-5-amine
4-(phenylsulfonyl)-N-(prop-2-en-1-yl)-2-(thiophen-2-yl)-1,3-oxazol-5-amine
627833-17-4 [RN]
Allyl-(4-benzenesulfonyl-2-thiophen-2-yl-oxazol-5-yl)-amine
N-allyl-4-(phenylsulfonyl)-2-(thiophen-2-yl)oxazol-5-amine

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

ZINC02866651 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.2±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.23
ACD/KOC (pH 5.5): 1670.51
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.23
ACD/KOC (pH 7.4): 1670.51
Polar Surface Area: 109 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 256.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  22.21
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.690E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4770
   Biowin2 (Non-Linear Model)     :   0.1173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3424
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1816
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0590 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.398E+004
      Log Koc:  4.643 

 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 = 1.524 (BCF = 33.45)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.897E+010  hours   (3.29E+009 days)
    Half-Life from Model Lake : 8.614E+011  hours   (3.589E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       4.33e-006       3.55         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement