ChemSpider 2D Image | 3-Pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol | C22H37NO2

3-Pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol

  • Molecular FormulaC22H37NO2
  • Average mass347.535 Da
  • Monoisotopic mass347.282440 Da
  • ChemSpider ID3071827

More details:

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

1,2-Benzisoxazol-4-ol, 6,7-dihydro-3-pentadecyl- [ACD/Index Name]
3-Pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol [German] [ACD/IUPAC Name]
3-Pentadecyl-6,7-dihydro-1,2-benzoxazol-4-ol [ACD/IUPAC Name]
3-Pentadécyl-6,7-dihydro-1,2-benzoxazol-4-ol [French] [ACD/IUPAC Name]
383378-20-9 [RN]
3-pentadecyl-6,7-dihydro-1,2-benzisoxazol-4-ol
AC1MZDTU
AGN-PC-0L0WNS
MCULE-7926662322
MolPort-002-517-344
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 254.3±28.7 °C
    Index of Refraction: 1.512
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 8.95
    ACD/LogD (pH 5.5): 8.58
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1105783.63
    ACD/LogD (pH 7.4): 8.58
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1101674.25
    Polar Surface Area: 46 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 348.0±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.0003523
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8112e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9586
   Biowin2 (Non-Linear Model)     :   0.8993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.2922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4723
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  5.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8591 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.549E+005
      Log Koc:  5.658 

 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 = 1.253 (BCF = 17.92)
       log Kow used: 8.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2913  hours   (121.4 days)
    Half-Life from Model Lake : 3.193E+004  hours   (1330 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0151          1.05         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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