ChemSpider 2D Image | 5-(4,4-Diphenyl-3-buten-1-yl)-4,5,6,7-tetrahydro[1,2]oxazolo[4,5-c]pyridin-3(2H)-one | C22H22N2O2

5-(4,4-Diphenyl-3-buten-1-yl)-4,5,6,7-tetrahydro[1,2]oxazolo[4,5-c]pyridin-3(2H)-one

  • Molecular FormulaC22H22N2O2
  • Average mass346.422 Da
  • Monoisotopic mass346.168121 Da
  • ChemSpider ID116197

More details:






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

5-(4,4-Diphenyl-3-buten-1-yl)-4,5,6,7-tetrahydro[1,2]oxazolo[4,5-c]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
5-(4,4-Diphenyl-3-buten-1-yl)-4,5,6,7-tetrahydro[1,2]oxazolo[4,5-c]pyridin-3(2H)-one [ACD/IUPAC Name]
5-(4,4-Diphényl-3-butén-1-yl)-4,5,6,7-tétrahydro[1,2]oxazolo[4,5-c]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
Isoxazolo[4,5-c]pyridin-3(2H)-one, 5-(4,4-diphenyl-3-buten-1-yl)-4,5,6,7-tetrahydro- [ACD/Index Name]
132033-96-6 [RN]
Isoxazolo(4,5-c)pyridin-3(2H)-one, 5-(4,4-diphenyl-3-butenyl)-4,5,6,7-tetrahydro-
N-4,4-Diphenyl-3-butenyl-4,5,6,7-tetrahydroisoxazolo(4,5-c)pyridin-3-ol
N-4,4-DIPHENYL-3-BUTENYL-4,5,6,7-TETRAHYDROISOXAZOLO[4,5-C]PYRIDIN-3-OL
N-Dpb-thpo

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 28.44
ACD/KOC (pH 5.5): 176.07
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 367.91
ACD/KOC (pH 7.4): 2277.86
Polar Surface Area: 42 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 279.2±5.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  9.368
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6335
   Biowin2 (Non-Linear Model)     :   0.3693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.0697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1569
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1383
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9182 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.193741 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.640 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.781E+006
      Log Koc:  6.251 

 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 = 1.862 (BCF = 72.85)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.516E+008  hours   (3.548E+007 days)
    Half-Life from Model Lake :  9.29E+009  hours   (3.871E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00141         0.14         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.636           1.3e+004     0          
     Persistence Time: 2.22e+003 hr




                    

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