ChemSpider 2D Image | 2-Phenyl-4-(phenylsulfonyl)-N-(3-pyridinylmethyl)-1,3-oxazol-5-amine | C21H17N3O3S

2-Phenyl-4-(phenylsulfonyl)-N-(3-pyridinylmethyl)-1,3-oxazol-5-amine

  • Molecular FormulaC21H17N3O3S
  • Average mass391.443 Da
  • Monoisotopic mass391.099060 Da
  • ChemSpider ID1758369

More details:

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

2-Phenyl-4-(phenylsulfonyl)-N-(3-pyridinylmethyl)-1,3-oxazol-5-amin [German] [ACD/IUPAC Name]
2-Phenyl-4-(phenylsulfonyl)-N-(3-pyridinylmethyl)-1,3-oxazol-5-amine [ACD/IUPAC Name]
2-Phényl-4-(phénylsulfonyl)-N-(3-pyridinylméthyl)-1,3-oxazol-5-amine [French] [ACD/IUPAC Name]
3-Pyridinemethanamine, N-[2-phenyl-4-(phenylsulfonyl)-5-oxazolyl]- [ACD/Index Name]
(4-Benzenesulfonyl-2-phenyl-oxazol-5-yl)-pyridin-3-ylmethyl-amine
2-phenyl-4-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)-1,3-oxazol-5-amine
2-phenyl-4-(phenylsulfonyl)-N-(pyridin-3-ylmethyl)oxazol-5-amine
380575-74-6 [RN]
4-(benzenesulfonyl)-2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazol-5-amine
4-(benzenesulfonyl)-2-phenyl-N-[(pyridin-3-yl)methyl]-1,3-oxazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082142 [DBID]
SMR000061333 [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: 643.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.0±34.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 106.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 238.93
    ACD/KOC (pH 5.5): 1673.83
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 280.92
    ACD/KOC (pH 7.4): 1968.01
    Polar Surface Area: 93 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 292.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-012  (Modified Grain method)
    Subcooled liquid VP: 8.41E-010 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):  566.6
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -16.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4290
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0290  (months      )
   Biowin4 (Primary Survey Model) :   3.1656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5842
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2923
 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):  1.12E-007 Pa (8.41E-010 mm Hg)
  Log Koa (Koawin est  ): 18.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.8 
       Octanol/air (Koa) model:  8.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5098 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.591E+005
      Log Koc:  5.982 

 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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.651E+014  hours   (2.354E+013 days)
    Half-Life from Model Lake : 6.164E+015  hours   (2.568E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.05e-008       11.4         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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