ChemSpider 2D Image | 2,3-Dioctylaziridine | C18H37N

2,3-Dioctylaziridine

  • Molecular FormulaC18H37N
  • Average mass267.493 Da
  • Monoisotopic mass267.292603 Da
  • ChemSpider ID267995

More details:

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

2,3-Dioctylaziridin [German] [ACD/IUPAC Name]
2,3-Dioctylaziridine [ACD/IUPAC Name]
2,3-Dioctylaziridine [French] [ACD/IUPAC Name]
Aziridine, 2,3-dioctyl- [ACD/Index Name]
13864-72-7 [RN]
13866-34-7 [RN]
9,10-epiminooctadecane

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

NSC191045 [DBID]
NSC191046 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 338.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 163.2±17.1 °C
Index of Refraction: 1.451
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 684.77
ACD/KOC (pH 5.5): 684.02
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 33189.18
ACD/KOC (pH 7.4): 33152.69
Polar Surface Area: 22 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 322.5±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  0.08759
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -1.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9909
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2291  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6671
   Biowin6 (MITI Non-Linear Model):   0.5773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6615
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6806 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.306E+005
      Log Koc:  5.363 

 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 = 2.727 (BCF = 533.2)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000683 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.071  hours
    Half-Life from Model Lake :      170.6  hours   (7.11 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           9.62         1000       
   Water     3.9             360          1000       
   Soil      28.6            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.21e+003 hr

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