ChemSpider 2D Image | 1,2-Epoxynonadecane | C19H38O

1,2-Epoxynonadecane

  • Molecular FormulaC19H38O
  • Average mass282.504 Da
  • Monoisotopic mass282.292267 Da
  • ChemSpider ID95391

More details:

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

1,2-Epoxynonadecane
267-438-4 [EINECS]
2-Heptadecyloxiran [German] [ACD/IUPAC Name]
2-Heptadecyloxirane [ACD/IUPAC Name]
2-Heptadécyloxirane [French] [ACD/IUPAC Name]
67860-04-2 [RN]
Oxirane, 2-heptadecyl- [ACD/Index Name]
Oxirane, heptadecyl-
68476-48-2 [RN]
heptadecyloxirane
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 349.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 133.6±22.5 °C
Index of Refraction: 1.457
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.63
ACD/LogD (pH 5.5): 8.16
ACD/BCF (pH 5.5): 939885.44
ACD/KOC (pH 5.5): 656289.94
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 939885.44
ACD/KOC (pH 7.4): 656289.94
Polar Surface Area: 13 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 329.5±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000478 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):  0.001452
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-002  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -0.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3741
   Biowin2 (Non-Linear Model)     :   0.0699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6964
   Biowin6 (MITI Non-Linear Model):   0.7792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.0637 Pa (0.000478 mm Hg)
  Log Koa (Koawin est  ): 8.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  6.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.00544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0101 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.366E+004
      Log Koc:  4.640 

 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 = 1.625 (BCF = 42.19)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.0149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.781  hours
    Half-Life from Model Lake :      160.4  hours   (6.682 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.374           11.2         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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