ChemSpider 2D Image | 2-[(2S)-2-Oxiranyl]pyridine | C7H7NO

2-[(2S)-2-Oxiranyl]pyridine

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID8031167
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-[(2S)-2-Oxiranyl]pyridin [German] [ACD/IUPAC Name]
2-[(2S)-2-Oxiranyl]pyridine [ACD/IUPAC Name]
2-[(2S)-2-Oxiranyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[(2S)-oxiranyl]- [ACD/Index Name]
(S)-2-(oxiran-2-yl)pyridine
2-[(2S)-oxiran-2-yl]pyridine
237081-53-7 [RN]
MFCD25994036
Pyridine, 2-(2S)-oxiranyl- (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 227.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 82.7±12.0 °C
Index of Refraction: 1.570
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 44.22
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.83
Polar Surface Area: 25 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 101.7±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.625  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.025e+005
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1641e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1879
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.3638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7513
 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):  75.9 Pa (0.569 mm Hg)
  Log Koa (Koawin est  ): 6.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-008 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  9.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3091 E-12 cm3/molecule-sec
      Half-Life =     8.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.21
      Log Koc:  1.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.074E+004  hours   (2114 days)
    Half-Life from Model Lake : 5.536E+005  hours   (2.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.172           196          1000       
   Water     45.1            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 969 hr




                    

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