ChemSpider 2D Image | MFCD00142338 | C14H16N2O

MFCD00142338

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID2006937

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-2-Cyano-6-phenyloxazolopiperidine
(3R,5S,8aR)-(-)-Hexahydro-3-phenyl-5H-oxazolo[3,2-a]pyridine-5-carbonitrile
(3R,5S,8aR)-3-phenylhexahydro-2H-oxazolo[3,2-a]pyridine-5-carbonitrile
(3R,5S,8aR)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridin-5-carbonitril [German] [ACD/IUPAC Name]
(3R,5S,8aR)-3-Phenylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile [ACD/IUPAC Name]
(3R,5S,8aR)-3-Phénylhexahydro-5H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile [French] [ACD/IUPAC Name]
[3R-(3α,5β,8aβ)]-Hexahydro-3-phenyl-5H-oxazolo[3,2-a]pyridin-5-carbonitrile
5H-Oxazolo[3,2-a]pyridine-5-carbonitrile, hexahydro-3-phenyl-, (3R,5S,8aR)- [ACD/Index Name]
88056-92-2 [RN]
MFCD00142338
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

642118_ALDRICH [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: 392.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±26.5 °C
Index of Refraction: 1.594
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.40
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.94
ACD/KOC (pH 7.4): 217.56
Polar Surface Area: 36 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 192.3±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 8.54E-005 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):  2867
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5213
   Biowin2 (Non-Linear Model)     :   0.6359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1564
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1231
 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):  0.0114 Pa (8.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  0.00556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00943 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6168 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.7
      Log Koc:  2.730 

 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 = 0.903 (BCF = 8.001)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.805E+006  hours   (2.835E+005 days)
    Half-Life from Model Lake : 7.424E+007  hours   (3.093E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00121         1.78         1000       
   Water     21.7            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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