ChemSpider 2D Image | N-(2-Furylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine | C21H18N2O4S

N-(2-Furylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine

  • Molecular FormulaC21H18N2O4S
  • Average mass394.444 Da
  • Monoisotopic mass394.098724 Da
  • ChemSpider ID484443

More details:

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

5-Oxazolamine, N-(2-furanylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(4-méthylphényl)-4-(phénylsulfonyl)-1,3-oxazol-5-amine [French] [ACD/IUPAC Name]
(4-Benzenesulfonyl-2-p-tolyl-oxazol-5-yl)-furan-2-ylmethyl-amine
4-(BENZENESULFONYL)-N-(FURAN-2-YLMETHYL)-2-(4-METHYLPHENYL)-1,3-OXAZOL-5-AMINE
5-[(2-furylmethyl)amino]-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazole
N-(furan-2-ylmethyl)-2-(4-methylphenyl)-4-(phenylsulfonyl)-1,3-oxazol-5-amine
N-(furan-2-ylmethyl)-4-(phenylsulfonyl)-2-(p-tolyl)oxazol-5-amine
Oxazole, 5-(2-furfurylamino)-2-(4-methylphenyl)-4-phenylsulfonyl-

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

A2049/0086168 [DBID]
AG-205/12645046 [DBID]
ZINC01024839 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.8±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1143.63
ACD/KOC (pH 5.5): 5379.23
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1143.63
ACD/KOC (pH 7.4): 5379.23
Polar Surface Area: 94 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 298.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-009 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):  3.095
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5088
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1397  (months      )
   Biowin4 (Primary Survey Model) :   3.1066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5347
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7478
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1278 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.422E+005
      Log Koc:  5.925 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.761E+011  hours   (2.817E+010 days)
    Half-Life from Model Lake : 7.375E+012  hours   (3.073E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       5.89e-006       2.08         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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