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Search term: Cc1cc(CCCCCCCOc2ccc(cc2)C2=NCCO2)on1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | Disoxaril | C20H26N2O3

Disoxaril

  • Molecular FormulaC20H26N2O3
  • Average mass342.432 Da
  • Monoisotopic mass342.194336 Da
  • ChemSpider ID50319

More details:

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

5-{7-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazol [German] [ACD/IUPAC Name]
5-{7-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole [ACD/IUPAC Name]
5-{7-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phénoxy]heptyl}-3-méthyl-1,2-oxazole [French] [ACD/IUPAC Name]
87495-31-6 [RN]
disoxaril [French] [INN]
Disoxaril [INN] [USAN]
Disoxarilo [Spanish] [INN]
Disoxarilum [Latin] [INN]
FX8Q9PI4VP
Isoxazole, 5-[7-[4-(4,5-dihydro-2-oxazolyl)phenoxy]heptyl]-3-methyl- [ACD/Index Name]
More...

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

5919 [DBID]
AIDS113666 [DBID]
AIDS-113666 [DBID]
BRN 3626820 [DBID]
C06496 [DBID]
D03874 [DBID]
WIN 51711 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 269.6±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1746.89
ACD/KOC (pH 5.5): 6522.73
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2561.47
ACD/KOC (pH 7.4): 9564.30
Polar Surface Area: 57 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 297.0±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  0.03531
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -7.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.8247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.2937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.0994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0407
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3716 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.825E+005
      Log Koc:  5.261 

 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 = 2.569 (BCF = 371.1)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+006  hours   (7.352E+004 days)
    Half-Life from Model Lake : 1.925E+007  hours   (8.021E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00282         2.35         1000       
   Water     2.06            1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 5.3e+003 hr

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