ChemSpider 2D Image | (2R)-2-Tridecyloxirane | C15H30O

(2R)-2-Tridecyloxirane

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID9282203
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Tridecyloxiran [German] [ACD/IUPAC Name]
(2R)-2-Tridecyloxirane [ACD/IUPAC Name]
(2R)-2-Tridécyloxirane [French] [ACD/IUPAC Name]
96938-06-6 [RN]
Oxirane, 2-tridecyl-, (2R)- [ACD/Index Name]
(R)-(+)-1,2-epoxypentadecane
MFCD00221489

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

477184_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 288.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 106.7±21.9 °C
Index of Refraction: 1.452
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 38312.09
ACD/KOC (pH 5.5): 66425.56
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 38312.09
ACD/KOC (pH 7.4): 66425.56
Polar Surface Area: 13 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 263.4±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0057  (Modified Grain method)
    Subcooled liquid VP: 0.00799 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):  0.1419
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-003  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -0.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4008
   Biowin2 (Non-Linear Model)     :   0.1428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6656
   Biowin6 (MITI Non-Linear Model):   0.7619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4128
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07 Pa (0.00799 mm Hg)
  Log Koa (Koawin est  ): 6.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3579 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3773
      Log Koc:  3.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.232E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.783  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.624 (BCF = 421.1)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00478 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.72  hours
    Half-Life from Model Lake :      144.9  hours   (6.039 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.73  percent
    Total to Air:                1.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.732           14.8         1000       
   Water     5.62            360          1000       
   Soil      37              720          1000       
   Sediment  56.6            3.24e+003    0          
     Persistence Time: 935 hr




                    

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