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ChemSpider 2D Image | Labradorin 2 | C16H18N2O

Labradorin 2

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID4417598

More details:

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

1H-Indole, 3-(2-pentyl-5-oxazolyl)- [ACD/Index Name]
3-(2-Pentyl-1,3-oxazol-5-yl)-1H-indol [German] [ACD/IUPAC Name]
3-(2-Pentyl-1,3-oxazol-5-yl)-1H-indole [ACD/IUPAC Name]
3-(2-Pentyl-1,3-oxazol-5-yl)-1H-indole [French] [ACD/IUPAC Name]
Labradorin 2
2-n-pentyl-5-(3-indolyl)oxazole
326494-56-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 217.1±18.0 °C
Index of Refraction: 1.598
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1544.65
ACD/KOC (pH 5.5): 6665.17
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1548.98
ACD/KOC (pH 7.4): 6683.87
Polar Surface Area: 42 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 225.5±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  2.9
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.8603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0978
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1776
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5512 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.089E+005
      Log Koc:  5.612 

 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 = 2.805 (BCF = 638.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+006  hours   (1.28E+005 days)
    Half-Life from Model Lake : 3.351E+007  hours   (1.396E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00576         1.14         1000       
   Water     15              360          1000       
   Soil      78.6            720          1000       
   Sediment  6.41            3.24e+003    0          
     Persistence Time: 803 hr

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